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Title: Materials Data on LiSn(PO3)3 by Materials Project

Abstract

(LiSnP3O8)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one LiSnP3O8 cluster. In the LiSnP3O8 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two P5+ and three O2- atoms. There is one shorter (1.84 Å) and one longer (2.03 Å) Li–P bond length. There are a spread of Li–O bond distances ranging from 1.56–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.85 Å) Li–O bond length. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted single-bond geometry to one O2- atom. The Sn–O bond length is 1.67 Å. In the second Sn2+ site, Sn2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.67 Å) Sn–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.26–1.92more » Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one Li1+ and three O2- atoms. There is two shorter (1.27 Å) and one longer (1.78 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.79 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.79–2.31 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.16–2.16 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.16 Å) and one longer (1.65 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.60 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 1.54 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-672976
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; LiSn(PO3)3; Li-O-P-Sn
OSTI Identifier:
1282300
DOI:
10.17188/1282300

Citation Formats

The Materials Project. Materials Data on LiSn(PO3)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1282300.
The Materials Project. Materials Data on LiSn(PO3)3 by Materials Project. United States. doi:10.17188/1282300.
The Materials Project. 2014. "Materials Data on LiSn(PO3)3 by Materials Project". United States. doi:10.17188/1282300. https://www.osti.gov/servlets/purl/1282300. Pub date:Fri Mar 21 00:00:00 EDT 2014
@article{osti_1282300,
title = {Materials Data on LiSn(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(LiSnP3O8)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one LiSnP3O8 cluster. In the LiSnP3O8 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two P5+ and three O2- atoms. There is one shorter (1.84 Å) and one longer (2.03 Å) Li–P bond length. There are a spread of Li–O bond distances ranging from 1.56–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.85 Å) Li–O bond length. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted single-bond geometry to one O2- atom. The Sn–O bond length is 1.67 Å. In the second Sn2+ site, Sn2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.67 Å) Sn–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.26–1.92 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one Li1+ and three O2- atoms. There is two shorter (1.27 Å) and one longer (1.78 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.79 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.79–2.31 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.16–2.16 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.16 Å) and one longer (1.65 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.60 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 1.54 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom.},
doi = {10.17188/1282300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

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