Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

Kartik Pilar; Zeyu Deng; Molleigh B. Preefer; Joya A. Cooley; Raphaële Clément; Ram Seshadri; Anthony K. Cheetham

doi:10.1039/C9CP01420A

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Ab initio computation for solid-state ³¹P NMR of inorganic phosphates: revisiting X-ray structures†

Kartik Pilar,

^a Zeyu Deng,

^b Molleigh B. Preefer,

^ac Joya A. Cooley,

^a Raphaële Clément,

^ad Ram Seshadri

^acd and Anthony K. Cheetham

*^ae

Author affiliations

* Corresponding authors

^a Materials Research Laboratory, University of California Santa Barbara, California 93106, USA

^b Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Rd, CB3 0FS Cambridge, UK

^c Department of Chemistry and Biochemistry, University of California Santa Barbara, California 93106, USA

^d Materials Department, University of California Santa Barbara, California 93106, USA

^e Department of Materials Science and Engineering, National University of Singapore, Singapore 117575, Singapore
E-mail: akc30@cam.ac.uk

Abstract

The complete ³¹P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. Further improvement was found when structures determined by diffraction were geometry optimized. Besides aiding in spectral assignment, the cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

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Article information

DOI: https://doi.org/10.1039/C9CP01420A
Article type: Paper
Submitted: 13 Mar 2019
Accepted: 26 Apr 2019
First published: 03 May 2019

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Phys. Chem. Chem. Phys., 2019,21, 10070-10074

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Ab initio computation for solid-state ³¹P NMR of inorganic phosphates: revisiting X-ray structures

K. Pilar, Z. Deng, M. B. Preefer, J. A. Cooley, R. Clément, R. Seshadri and A. K. Cheetham, Phys. Chem. Chem. Phys., 2019, 21, 10070 DOI: 10.1039/C9CP01420A

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