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Title: Materials Data on LiSn(PO3)4 by Materials Project

Abstract

LiSn(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.74 Å. Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.55 Å. There are four 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 LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging frommore » 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.« less

Publication Date:
Other Number(s):
mp-757597
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)4; Li-O-P-Sn
OSTI Identifier:
1290849
DOI:
10.17188/1290849

Citation Formats

The Materials Project. Materials Data on LiSn(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290849.
The Materials Project. Materials Data on LiSn(PO3)4 by Materials Project. United States. doi:10.17188/1290849.
The Materials Project. 2020. "Materials Data on LiSn(PO3)4 by Materials Project". United States. doi:10.17188/1290849. https://www.osti.gov/servlets/purl/1290849. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290849,
title = {Materials Data on LiSn(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSn(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.74 Å. Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.55 Å. There are four 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 LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1290849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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