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Title: Materials Data on Li2SnP2O7 by Materials Project

Abstract

Li2SnP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are two shorter (1.93 Å) and two longer (2.14 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.09 Å) Li–O bond lengths. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.39 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 LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.65more » Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 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 4-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ 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 distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-27033
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; Li2SnP2O7; Li-O-P-Sn
OSTI Identifier:
1201278
DOI:
10.17188/1201278

Citation Formats

The Materials Project. Materials Data on Li2SnP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201278.
The Materials Project. Materials Data on Li2SnP2O7 by Materials Project. United States. doi:10.17188/1201278.
The Materials Project. 2020. "Materials Data on Li2SnP2O7 by Materials Project". United States. doi:10.17188/1201278. https://www.osti.gov/servlets/purl/1201278. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1201278,
title = {Materials Data on Li2SnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2SnP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are two shorter (1.93 Å) and two longer (2.14 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.09 Å) Li–O bond lengths. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.39 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 LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 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 4-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ 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 distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom.},
doi = {10.17188/1201278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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