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Title: Materials Data on LiSn2(PO4)3 by Materials Project

Abstract

LiSn2P3O12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. There is three shorter (1.54 Å) and onemore » longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-773129
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; LiSn2(PO4)3; Li-O-P-Sn
OSTI Identifier:
1301604
DOI:
10.17188/1301604

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiSn2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301604.
Persson, Kristin, & Project, Materials. Materials Data on LiSn2(PO4)3 by Materials Project. United States. doi:10.17188/1301604.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiSn2(PO4)3 by Materials Project". United States. doi:10.17188/1301604. https://www.osti.gov/servlets/purl/1301604. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1301604,
title = {Materials Data on LiSn2(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiSn2P3O12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom.},
doi = {10.17188/1301604},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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