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Title: Materials Data on Li3Sn(PO4)2 by Materials Project

Abstract

Li3Sn(PO4)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.29 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.88 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Li–O bond lengths are 1.97 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (1.89 Å) and three longer (2.70 Å) Li–O bond lengths. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.30 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra thatmore » share corners with six PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.36 Å) Sn–O bond lengths. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-758002
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; Li3Sn(PO4)2; Li-O-P-Sn
OSTI Identifier:
1290956
DOI:
10.17188/1290956

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Sn(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290956.
Persson, Kristin, & Project, Materials. Materials Data on Li3Sn(PO4)2 by Materials Project. United States. doi:10.17188/1290956.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3Sn(PO4)2 by Materials Project". United States. doi:10.17188/1290956. https://www.osti.gov/servlets/purl/1290956. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290956,
title = {Materials Data on Li3Sn(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Sn(PO4)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.29 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.88 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Li–O bond lengths are 1.97 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (1.89 Å) and three longer (2.70 Å) Li–O bond lengths. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.30 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.36 Å) Sn–O bond lengths. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.},
doi = {10.17188/1290956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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