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Title: Materials Data on Li2P2H2O7 by Materials Project

Abstract

Li2P2H2O7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In themore » second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-733849
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; Li2P2H2O7; H-Li-O-P
OSTI Identifier:
1287716
DOI:
10.17188/1287716

Citation Formats

The Materials Project. Materials Data on Li2P2H2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287716.
The Materials Project. Materials Data on Li2P2H2O7 by Materials Project. United States. doi:10.17188/1287716.
The Materials Project. 2020. "Materials Data on Li2P2H2O7 by Materials Project". United States. doi:10.17188/1287716. https://www.osti.gov/servlets/purl/1287716. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287716,
title = {Materials Data on Li2P2H2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2P2H2O7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.},
doi = {10.17188/1287716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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