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Title: Materials Data on LiSb3(PO5)2 by Materials Project

Abstract

LiSb3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.72 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.59 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.14–2.67 Å. In the third Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO5more » square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Sb3+ atoms to form edge-sharing OLiSb3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Sb3+ atoms to form distorted edge-sharing OLiSb3 tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-758492
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; LiSb3(PO5)2; Li-O-P-Sb
OSTI Identifier:
1291090
DOI:
10.17188/1291090

Citation Formats

The Materials Project. Materials Data on LiSb3(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291090.
The Materials Project. Materials Data on LiSb3(PO5)2 by Materials Project. United States. doi:10.17188/1291090.
The Materials Project. 2020. "Materials Data on LiSb3(PO5)2 by Materials Project". United States. doi:10.17188/1291090. https://www.osti.gov/servlets/purl/1291090. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291090,
title = {Materials Data on LiSb3(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSb3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.72 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.59 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.14–2.67 Å. In the third Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Sb3+ atoms to form edge-sharing OLiSb3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Sb3+ atoms to form distorted edge-sharing OLiSb3 tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom.},
doi = {10.17188/1291090},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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