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Title: Materials Data on LiPH2O3 by Materials Project

Abstract

LiH2PO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PHO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent LiO4 tetrahedra. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H atom. In the third O2- site, O2-more » is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H atom.« less

Publication Date:
Other Number(s):
mp-23931
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiPH2O3; H-Li-O-P
OSTI Identifier:
1199813
DOI:
https://doi.org/10.17188/1199813

Citation Formats

The Materials Project. Materials Data on LiPH2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199813.
The Materials Project. Materials Data on LiPH2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1199813
The Materials Project. 2020. "Materials Data on LiPH2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1199813. https://www.osti.gov/servlets/purl/1199813. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199813,
title = {Materials Data on LiPH2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiH2PO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PHO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent LiO4 tetrahedra. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H atom.},
doi = {10.17188/1199813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}