LiInSiO4: a new monovalent–trivalent olivine

Redhammer, G.J.; Roth, G.

doi:10.1107/S0108270103006346

LiInSiO₄: a new monovalent-trivalent olivine

The structure of the olivine LiInSiO₄ (lithium indium silicate) is isotypic with LiScSiO₄ and MgMgSiO₄ (forsterite). The main differences between the title compound and the divalent-divalent olivines are found for the bond lengths and angles opposite common edges between the tetrahedron and the Li⁺ and In³⁺ ion sites. The tetrahedron shares one common edge with the Li⁺ site and two common edges with the In³⁺ site. The tetrahedron is distinctly distorted, as are the Li⁺ and In³⁺ sites.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270103006346/sk1621sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S0108270103006346/sk1621Isup2.hkl Contains datablock I

Comment top

The structure of LiInSiO₄ is isotypic with LiScSiO₄ (Streele et al. 1978, Hazen et al. 1996), which is the only univalent-trivalent (1: 3) olivine for which the crystal structure is known so far. Ionic radii (Shannon and Prewitt, 1969) of ^VILi⁺ and ^VIIn³⁺ are 0.75 Å and 0.79 Å respectively, thus are close to the values of ^VIMg²⁺ (0.72 Å) and ^VIFe²⁺ (0.780 Å). Structural differences between forsterite, MgMgSiO₄, or fayalite, FeFeSiO₄, (divalent-divalent or 2: 2 olivine type) and the new compound are mainly due to charge differences. In the following, the structure of LiInSiO₄ is compared with the one of LiScSiO₄ (Streele et al., 1978) and of MgMgSiO₄ (Fujino et al. 1981). A portion of the LiInSiO₄ structure is shown in Figs. 1 and 2.

The M1—O (Li—O) bond lengths in LiInSiO₄ are on the average 3.9% above those in MgMgSiO₄ and 0.4% below those in LiScSiO₄. Compared with forsterite the M1—O3 bond lengths show the largest increase (4.8%), the M1—O1 bond lengths the smallest (2.7%) when going from the Mg²⁺ to the In³⁺ compound. The increase of the M1—O bond lengths from forsterite to the Li-olivines can be explained by the larger cationic size of Li⁺ as compared to Mg²⁺. However, it is interesting to note, that within the Li-olivines the average Li—O bond length in LiScSiO₄ (2.186 Å) is larger than in LiInSiO₄ (2.177 Å), though Sc³⁺ on the edge-sharing neighbouring M2 octahedron has a smaller ionic radius than In³⁺ (^VISc³⁺ = 0.745 Å). The individual Li—O2 bond lengths are similar in both Li-olivines, the Li—O3 bond lengths are shorter by 2.3% in LiInSiO₄, whereas the Li—O1 bond lengths are larger by only 1.3% as compared to LiScSiO₄. The O1—M1—O3 angle thereby decreases by 0.6%. This alterations are mainly due to the increase in size of the InO₆ octahedron (M2-site), which shares the O1—O3 edge with neighbouring M1 sites. The above facts indicate, that the M2 site dominates over the M1 site. The deviation of individual bond lengths from their mean value (bond lengths distortion, BLD; Renner and Lehmann, 1986) decreases from MgMgSiO₄ (BLD = 1.59%), via LiScSiO₄ (BLD = 1.19%) to LiInSiO₄ (BLD = 0.86%).

The largest angular change within the M1 site is observed for the O1—M1—O2 angle, opposite the common edge between neighbouring M1 sites, which increases from 86.5 (1)° in MgMgSiO₄ to 89.9 (1)° in LiInSiO₄. This indicates a decrease of repulsion forces across the shared edge between the two neighbouring M1 octahedra. The octahedral angle variance OAV (Robinson et al. 1971) in LiInSiO₄ (OAV = 111.6 (2)°) is larger than in MgMgSiO₄ (OAV = 95.1 (2)°), but smaller than in LiScSiO₄ (OAV = 123.6 (2)°). Thought distinctly distorted, the M1O₆ octahedron in LiInSiO₄ appears to be more regular as compared to LiScSiO₄ and MgMgSiO₄.

Mean and average M2—O bond lengths reflect the substitution of In³⁺. The mean M2—O distance is 2.1% larger than in LiScSiO₄, individual In³⁺—O distances are 1.8% to 2.4% longer than the corresponding Sc³⁺—O bond lengths. Compared to MgMgSiO₄ (forsterite) the average Mg—O bond length is 1.7% below the average In—O bond lengths. The BLD of the M2 site in LiInSiO₄ (BLD = 3.05%) is intermediate between LiScSiO₄ (BLD = 2.82%) and MgMgSiO₄ (BLD = 4.6%). With respect to the BLD, but also with respect to the OAV, the M2 site appears to be more distorted than the M1 site. The OAV (M2) amounts 106.1 (2)° for LiInSiO₄ and is above the values for LiScSiO₄ and MgMgSiO₄ (96.3 (2) and 89.5 (2)° respectively).

The O3—Si—O3 tetrahedral bond angle, which is opposite to the common edge between tetrahedron and M2 (In³⁺)-site, decreases from 104.8 (1)° in forsterite to 98.9 (1)° in LiInSiO₄ (−5.7%). The O3—Si—O3 bond angle is close to the value found in LiScSiO₄ (98.6 (1)°). The decrease in the O3—Si—O3 bond angle is accompained with an increase of the Si—O3 bond length by 1.3% from 1.635 (2) Å in forsterite to 1.658 (2) Å in LiInSiO₄. The O3—Si—O3 tetrahedral angle is among the smallest values found for condensed silicates. These two effects result from the increased charge of In³⁺ over Mg²⁺ at the M2 site. The O2—Si—O3 angle, opposite a common edge between the tetrahedral and the M1 (Li⁺) - site behaves oppostite. It increases from 101.9 (1)° in MgMgSiO₄ to 105.4 (1)° in LiInSiO₄ (+3.5%), thereby the Si—O2 bond lengths decreases by 1.8% from 1.655 (2) Å to 1.626 (3) Å. Here the decrease in charge of Li⁺ over Mg²⁺ at the M1 site can be seen as driving force for the observed alterations. The mean Si—O bond lengths in LiInSiO₄ amounts 1.635 Å and thus is close to the values found in LiScSiO₄ (1.633 Å) and in MgMgSiO₄ (1.636 Å). Except the Si—O2 bond lengths (1.626 (3) Å and 1.616 (2) Å in LiInSiO₄ and LiScSiO₄ respectively) the remaining Si—O bond lenghts are identical within one e.s.d in both Li-olivines. The bond lengths distortion BLD increases from the Mg²⁺ (0.66%) to the In³⁺ (1.39%) and the Sc²⁺ (1.52%) compound. The average O—Si—O bond angle is 109.1° in all three compounds and althought the O3—Si—O3 angle is very low and the O—Si—O bond angles change distinctly between MgMgSiO₄ and the Li-olivines, the tetrahedral angle variance TAV (Robinson et al. 1971)is similar in LiInSiO₄ and MgMgSiO₄ (48.2 (2) and 49.5 (2)° respectively), indicating similar tetrahedral distortions in both compounds. LiScSiO₄, again showing low O3—Si—O3 angles reveals less overall tetrahedral distortion (TAV = 42.4 °).

Experimental top

Single crystals were obtained as a by-product during high-temperature solution-growth of the clinopyroxene compound LiInSi₂O₆ (Redhammer and Roth, 2003). Li₂CO₃, In₂O₃ and SiO₂ were mixed in proportions corresponding to the chemical formula of LiInSi₂O₆. One part of the mixture together with ten parts of Li₂MoO₄, serving as the high temperature solution, were placed into a platinum crucible, covered with a lid, heated to 1473 K, held at this temperature for 24 h and slowly (5 K/ hour) cooled down to 873 K. Besides the transparent prismatic crystals of the clinopyroxene sample a small amount of cuboid, transparent crystals of the title compound, up to 0.5 mm in size, were found in the synthesis batch.

Computing details top

Data collection: Stoe EXPOSE; cell refinement: Stoe CELL; data reduction: Stoe X-RED; program(s) used to solve structure: Sir97 (Altamore et al. 1999), SIR2002 (Burla et al. 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Diamonds 2.0 (Brandenburg and Berndt 1999); software used to prepare material for publication: WinGX v1.64.05 (Farrugia 1999).

Figures top

Fig. 1. Portion of the crystal structure of LiInSiO₄, showing atomic nomenclature. Displacement ellipsoides are plotted at the 95% probability level.

Fig. 2. Polyhedral representation of a portion of the LiInSiO₄ structure, viewed down the a axis, showing the connection of individual tetrahedral and octahedral M1 and M2 sites. [Symmetry codes: (i) x, y, 1/2 − z; (ii) 1 + x, y, 1/2 − z; (iii) 1 + x, y, z; (iv) 1/2 + x, 1/2 − y, −z; (v) 3/2 − x, 1/2 − y, 1/2 − z; (vi) 1/2 + x, 1/2 − y, 1/2 + z; (vii) x − 1, y, z; (viii) −x, −y, −1/2 + z; (ix) 1 − x, −y, −1/2 + z; (x) −x, −y, −z; (xi) −x, −y, 1/2 + z; (xii) 1 − x, −y, 1/2 + z; (xiii) 1/2 − x, −1/2 + y,1/2 − z; (xiv) −1/2 + x, −1/2 − y, 1 − z; (xv) 1/2 − x, −1/2 + y, 1 + z; (xvi) −x, −y, 1 − z; (xvii) 1/2 − x, −1/2 + y, z; (xviii) −1/2 − x, −1/2 + y, −1/2 − z; (xix) 1/2 − x, −1/2 + y, −1/2 − z.]

Lithium indium silicate top

Crystal data top

LiInSiO₄	F(000) = 392
M_r = 213.85	D_x = 4.603 Mg m⁻³
Orthorhombic, Pbnm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2c 2ab	Cell parameters from 2311 reflections
a = 4.8448 (9) Å	θ = 3.4–32.0°
b = 10.5043 (19) Å	µ = 7.87 mm⁻¹
c = 6.0634 (13) Å	T = 293 K
V = 308.57 (10) Å³	Cuboid, colourless
Z = 4	0.25 × 0.17 × 0.16 mm

Data collection top

Image plate diffractometer	552 reflections with I > 2σ(I)
image plate ω–scan	R_int = 0.060
Absorption correction: numerical via equivalents using Stoe X-SHAPE and X-RED (Stoe & Cie 1996)	θ_max = 32.0°, θ_min = 3.9°
T_min = 0.23, T_max = 0.34	h = −7→7
2460 measured reflections	k = −15→13
553 independent reflections	l = −8→8

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0258P)² + 0.431P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.025	(Δ/σ)_max = 0.001
wR(F²) = 0.061	Δρ_max = 1.38 e Å⁻³
S = 1.39	Δρ_min = −2.63 e Å⁻³
553 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
41 parameters	Extinction coefficient: 0.324 (9)

Crystal data top

LiInSiO₄	V = 308.57 (10) Å³
M_r = 213.85	Z = 4
Orthorhombic, Pbnm	Mo Kα radiation
a = 4.8448 (9) Å	µ = 7.87 mm⁻¹
b = 10.5043 (19) Å	T = 293 K
c = 6.0634 (13) Å	0.25 × 0.17 × 0.16 mm

Data collection top

Image plate diffractometer	553 independent reflections
Absorption correction: numerical via equivalents using Stoe X-SHAPE and X-RED (Stoe & Cie 1996)	552 reflections with I > 2σ(I)
T_min = 0.23, T_max = 0.34	R_int = 0.060
2460 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.025	41 parameters
wR(F²) = 0.061	0 restraints
S = 1.39	Δρ_max = 1.38 e Å⁻³
553 reflections	Δρ_min = −2.63 e Å⁻³

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Li	0	0	0	0.0196 (17)
In	0.97826 (5)	0.27571 (2)	0.25	0.00495 (12)
Si	0.4241 (2)	0.08917 (8)	0.25	0.00502 (18)
O1	0.7535 (5)	0.0983 (2)	0.25	0.0070 (4)
O2	0.2948 (5)	−0.0537 (2)	0.25	0.0075 (4)
O3	0.2717 (4)	0.16396 (15)	0.0422 (3)	0.0079 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Li	0.019 (3)	0.022 (4)	0.018 (4)	−0.002 (2)	−0.006 (3)	−0.004 (4)
In	0.00651 (16)	0.00460 (17)	0.00373 (17)	0.00013 (6)	0	0
Si	0.0065 (4)	0.0042 (4)	0.0044 (4)	−0.0003 (3)	0	0
O1	0.0074 (10)	0.0058 (10)	0.0077 (10)	−0.0010 (8)	0	0
O2	0.0077 (9)	0.0042 (9)	0.0107 (10)	−0.0012 (8)	0	0
O3	0.0085 (7)	0.0095 (7)	0.0057 (6)	0.0018 (6)	0.0008 (6)	0.0012 (5)

Geometric parameters (Å, º) top

Li—O2ⁱ	2.1578 (18)	In—O3^x	2.2331 (18)
Li—O2	2.1578 (18)	In—Si^x	2.9163 (11)
Li—O3	2.1829 (18)	In—Li^x	3.2705 (5)
Li—O3ⁱ	2.1829 (18)	In—Li^xi	3.2705 (5)
Li—O1ⁱⁱ	2.1888 (18)	Si—O1	1.599 (3)
Li—O1ⁱⁱⁱ	2.1888 (18)	Si—O2	1.626 (3)
Li—Si	2.7197 (9)	Si—O3^xii	1.6581 (19)
Li—Siⁱ	2.7197 (9)	Si—O3	1.6581 (19)
Li—Li^iv	3.0317 (6)	Si—Li^v	2.7197 (9)
Li—Li^v	3.0317 (6)	Si—Inⁱⁱ	2.9163 (11)
Li—Inⁱⁱ	3.2705 (5)	O1—Li^xi	2.1888 (18)
Li—Inⁱⁱⁱ	3.2705 (5)	O1—Li^x	2.1888 (18)
In—O2^vi	2.103 (3)	O2—In^xiii	2.103 (3)
In—O3^vii	2.1312 (18)	O2—Li^v	2.1578 (18)
In—O3^viii	2.1312 (18)	O3—In^xiv	2.1312 (18)
In—O1	2.158 (2)	O3—Inⁱⁱ	2.2331 (18)
In—O3^ix	2.2331 (18)

O2ⁱ—Li—O2	180	O3^viii—In—O1	91.14 (6)
O2ⁱ—Li—O3	106.00 (8)	O2^vi—In—O3^ix	96.62 (7)
O2—Li—O3	74.00 (8)	O3^vii—In—O3^ix	157.56 (8)
O2ⁱ—Li—O3ⁱ	74.00 (8)	O3^viii—In—O3^ix	89.21 (4)
O2—Li—O3ⁱ	106.00 (8)	O1—In—O3^ix	82.39 (7)
O3—Li—O3ⁱ	180.00 (5)	O2^vi—In—O3^x	96.62 (7)
O2ⁱ—Li—O1ⁱⁱ	90.12 (7)	O3^vii—In—O3^x	89.21 (4)
O2—Li—O1ⁱⁱ	89.88 (7)	O3^viii—In—O3^x	157.56 (8)
O3—Li—O1ⁱⁱ	82.86 (8)	O1—In—O3^x	82.39 (7)
O3ⁱ—Li—O1ⁱⁱ	97.14 (8)	O3^ix—In—O3^x	68.69 (9)
O2ⁱ—Li—O1ⁱⁱⁱ	89.88 (7)	O2^vi—In—Si^x	100.69 (7)
O2—Li—O1ⁱⁱⁱ	90.12 (7)	O3^vii—In—Si^x	123.20 (5)
O3—Li—O1ⁱⁱⁱ	97.14 (8)	O3^viii—In—Si^x	123.20 (5)
O3ⁱ—Li—O1ⁱⁱⁱ	82.86 (8)	O1—In—Si^x	78.09 (7)
O1ⁱⁱ—Li—O1ⁱⁱⁱ	180.00 (16)	O3^ix—In—Si^x	34.44 (5)
O2ⁱ—Li—Si	143.30 (7)	O3^x—In—Si^x	34.44 (5)
O2—Li—Si	36.70 (7)	O2^vi—In—Li^x	137.56 (5)
O3—Li—Si	37.56 (5)	O3^vii—In—Li^x	83.86 (5)
O3ⁱ—Li—Si	142.44 (5)	O3^viii—In—Li^x	131.59 (4)
O1ⁱⁱ—Li—Si	82.17 (6)	O1—In—Li^x	41.56 (5)
O1ⁱⁱⁱ—Li—Si	97.83 (6)	O3^ix—In—Li^x	77.03 (4)
O2ⁱ—Li—Siⁱ	36.70 (7)	O3^x—In—Li^x	41.63 (5)
O2—Li—Siⁱ	143.30 (7)	Si^x—In—Li^x	51.771 (17)
O3—Li—Siⁱ	142.44 (5)	O2^vi—In—Li^xi	137.56 (5)
O3ⁱ—Li—Siⁱ	37.56 (5)	O3^vii—In—Li^xi	131.59 (4)
O1ⁱⁱ—Li—Siⁱ	97.83 (6)	O3^viii—In—Li^xi	83.86 (5)
O1ⁱⁱⁱ—Li—Siⁱ	82.17 (6)	O1—In—Li^xi	41.56 (5)
Si—Li—Siⁱ	180.00 (3)	O3^ix—In—Li^xi	41.63 (5)
O2ⁱ—Li—Li^iv	45.37 (5)	O3^x—In—Li^xi	77.03 (4)
O2—Li—Li^iv	134.63 (5)	Si^x—In—Li^xi	51.771 (17)
O3—Li—Li^iv	96.73 (5)	Li^x—In—Li^xi	55.225 (14)
O3ⁱ—Li—Li^iv	83.27 (5)	O1—Si—O2	116.10 (14)
O1ⁱⁱ—Li—Li^iv	133.83 (5)	O1—Si—O3^xii	114.58 (9)
O1ⁱⁱⁱ—Li—Li^iv	46.17 (5)	O2—Si—O3^xii	105.41 (10)
Si—Li—Li^iv	123.873 (14)	O1—Si—O3	114.58 (9)
Siⁱ—Li—Li^iv	56.127 (14)	O2—Si—O3	105.41 (10)
O2ⁱ—Li—Li^v	134.63 (5)	O3^xii—Si—O3	98.90 (13)
O2—Li—Li^v	45.37 (5)	O1—Si—Li	140.79 (5)
O3—Li—Li^v	83.27 (5)	O2—Si—Li	52.50 (7)
O3ⁱ—Li—Li^v	96.73 (5)	O3^xii—Si—Li	104.50 (8)
O1ⁱⁱ—Li—Li^v	46.17 (5)	O3—Si—Li	53.37 (7)
O1ⁱⁱⁱ—Li—Li^v	133.83 (5)	O1—Si—Li^v	140.79 (5)
Si—Li—Li^v	56.127 (14)	O2—Si—Li^v	52.50 (7)
Siⁱ—Li—Li^v	123.873 (14)	O3^xii—Si—Li^v	53.37 (7)
Li^iv—Li—Li^v	180	O3—Si—Li^v	104.50 (8)
O2ⁱ—Li—Inⁱⁱ	94.19 (6)	Li—Si—Li^v	67.75 (3)
O2—Li—Inⁱⁱ	85.81 (6)	O1—Si—Inⁱⁱ	134.35 (10)
O3—Li—Inⁱⁱ	42.81 (5)	O2—Si—Inⁱⁱ	109.56 (10)
O3ⁱ—Li—Inⁱⁱ	137.19 (5)	O3^xii—Si—Inⁱⁱ	49.61 (7)
O1ⁱⁱ—Li—Inⁱⁱ	40.86 (6)	O3—Si—Inⁱⁱ	49.61 (7)
O1ⁱⁱⁱ—Li—Inⁱⁱ	139.14 (6)	Li—Si—Inⁱⁱ	70.84 (3)
Si—Li—Inⁱⁱ	57.39 (2)	Li^v—Si—Inⁱⁱ	70.84 (3)
Siⁱ—Li—Inⁱⁱ	122.61 (2)	Si—O1—In	123.75 (14)
Li^iv—Li—Inⁱⁱ	117.613 (7)	Si—O1—Li^xi	121.09 (9)
Li^v—Li—Inⁱⁱ	62.387 (7)	In—O1—Li^xi	97.58 (9)
O2ⁱ—Li—Inⁱⁱⁱ	85.81 (6)	Si—O1—Li^x	121.09 (9)
O2—Li—Inⁱⁱⁱ	94.19 (6)	In—O1—Li^x	97.58 (9)
O3—Li—Inⁱⁱⁱ	137.19 (5)	Li^xi—O1—Li^x	87.66 (9)
O3ⁱ—Li—Inⁱⁱⁱ	42.81 (5)	Si—O2—In^xiii	125.83 (15)
O1ⁱⁱ—Li—Inⁱⁱⁱ	139.14 (6)	Si—O2—Li	90.80 (10)
O1ⁱⁱⁱ—Li—Inⁱⁱⁱ	40.86 (6)	In^xiii—O2—Li	124.66 (8)
Si—Li—Inⁱⁱⁱ	122.61 (2)	Si—O2—Li^v	90.80 (10)
Siⁱ—Li—Inⁱⁱⁱ	57.39 (2)	In^xiii—O2—Li^v	124.66 (8)
Li^iv—Li—Inⁱⁱⁱ	62.387 (7)	Li—O2—Li^v	89.26 (10)
Li^v—Li—Inⁱⁱⁱ	117.613 (7)	Si—O3—In^xiv	124.31 (11)
Inⁱⁱ—Li—Inⁱⁱⁱ	180	Si—O3—Li	89.07 (8)
O2^vi—In—O3^vii	89.54 (6)	In^xiv—O3—Li	114.85 (8)
O2^vi—In—O3^viii	89.54 (6)	Si—O3—Inⁱⁱ	95.96 (9)
O3^vii—In—O3^viii	112.48 (10)	In^xiv—O3—Inⁱⁱ	127.71 (8)
O2^vi—In—O1	178.79 (9)	Li—O3—Inⁱⁱ	95.56 (7)
O3^vii—In—O1	91.14 (6)

Symmetry codes: (i) −x, −y, −z; (ii) x−1, y, z; (iii) −x+1, −y, −z; (iv) −x, −y, z−1/2; (v) −x, −y, z+1/2; (vi) −x+3/2, y+1/2, z; (vii) x+1/2, −y+1/2, −z; (viii) x+1/2, −y+1/2, z+1/2; (ix) x+1, y, −z+1/2; (x) x+1, y, z; (xi) −x+1, −y, z+1/2; (xii) x, y, −z+1/2; (xiii) −x+3/2, y−1/2, z; (xiv) x−1/2, −y+1/2, −z.

Experimental details

Crystal data
Chemical formula	LiInSiO₄
M_r	213.85
Crystal system, space group	Orthorhombic, Pbnm
Temperature (K)	293
a, b, c (Å)	4.8448 (9), 10.5043 (19), 6.0634 (13)
V (Å³)	308.57 (10)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	7.87
Crystal size (mm)	0.25 × 0.17 × 0.16

Data collection
Diffractometer	Image plate diffractometer
Absorption correction	Numerical via equivalents using Stoe X-SHAPE and X-RED (Stoe & Cie 1996)
T_min, T_max	0.23, 0.34
No. of measured, independent and observed [I > 2σ(I)] reflections	2460, 553, 552
R_int	0.060
(sin θ/λ)_max (Å⁻¹)	0.745

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.025, 0.061, 1.39
No. of reflections	553
No. of parameters	41
Δρ_max, Δρ_min (e Å⁻³)	1.38, −2.63

Computer programs: Stoe EXPOSE, Stoe CELL, Stoe X-RED, Sir97 (Altamore et al. 1999), SIR2002 (Burla et al. 2003), SHELXL97 (Sheldrick, 1997), Diamonds 2.0 (Brandenburg and Berndt 1999), WinGX v1.64.05 (Farrugia 1999).

Selected geometric parameters (Å, º) top

Li—O2	2.1578 (18)	In—O3^iv	2.2331 (18)
Li—O3	2.1829 (18)	Si—O1	1.599 (3)
Li—O1ⁱ	2.1888 (18)	Si—O2	1.626 (3)
In—O2ⁱⁱ	2.103 (3)	Si—O3^v	1.6581 (19)
In—O3ⁱⁱⁱ	2.1312 (18)	Si—O3	1.6581 (19)
In—O1	2.158 (2)

O2—Li—O3	74.00 (8)	O3^vi—In—O3^iv	89.21 (4)
O2—Li—O1ⁱ	89.88 (7)	O1—In—O3^iv	82.39 (7)
O3—Li—O1ⁱ	82.86 (8)	O3^iv—In—O3^vii	68.69 (9)
O2ⁱⁱ—In—O3ⁱⁱⁱ	89.54 (6)	O1—Si—O2	116.10 (14)
O3ⁱⁱⁱ—In—O3^vi	112.48 (10)	O1—Si—O3^v	114.58 (9)
O3ⁱⁱⁱ—In—O1	91.14 (6)	O2—Si—O3^v	105.41 (10)
O2ⁱⁱ—In—O3^iv	96.62 (7)	O3^v—Si—O3	98.90 (13)

Symmetry codes: (i) x−1, y, z; (ii) −x+3/2, y+1/2, z; (iii) x+1/2, −y+1/2, −z; (iv) x+1, y, −z+1/2; (v) x, y, −z+1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x+1, y, z.

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LiInSiO4: a new monovalent-trivalent olivine

Supporting information

LiInSiO₄: a new monovalent-trivalent olivine