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

Abstract

LiSn(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.33 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.33 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+more » is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. 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 150 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757806
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:
1290897
DOI:
10.17188/1290897

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiSn(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290897.
Persson, Kristin, & Project, Materials. Materials Data on LiSn(PO3)4 by Materials Project. United States. doi:10.17188/1290897.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiSn(PO3)4 by Materials Project". United States. doi:10.17188/1290897. https://www.osti.gov/servlets/purl/1290897. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1290897,
title = {Materials Data on LiSn(PO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiSn(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.33 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.33 Å. There are eight 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 SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. 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 150 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.},
doi = {10.17188/1290897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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