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Title: Materials Data on Li2SnP2O7 by Materials Project

Abstract

Li2SnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.39 Å. Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.60 Å. There are two 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 PO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spreadmore » of P–O bond distances ranging from 1.54–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with two equivalent SnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1290943
Report Number(s):
mp-757946
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li2SnP2O7; Li-O-P-Sn

Citation Formats

The Materials Project. Materials Data on Li2SnP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290943.
The Materials Project. Materials Data on Li2SnP2O7 by Materials Project. United States. https://doi.org/10.17188/1290943
The Materials Project. 2020. "Materials Data on Li2SnP2O7 by Materials Project". United States. https://doi.org/10.17188/1290943. https://www.osti.gov/servlets/purl/1290943.
@article{osti_1290943,
title = {Materials Data on Li2SnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2SnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.39 Å. Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.60 Å. There are two 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 PO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with two equivalent SnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom.},
doi = {10.17188/1290943},
url = {https://www.osti.gov/biblio/1290943}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}