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Title: Materials Data on Li10Ge(PS6)2 by Materials Project

Abstract

Li10GeP2S12 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.76 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent PS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.60–2.71 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent GeS4 tetrahedra, and faces with four equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.60–2.80 Å. In the fourth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge withmore » one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.39–2.92 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS6 octahedra. There are two shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS6 octahedra. There are two shorter (2.04 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are two shorter (2.04 Å) and two longer (2.07 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form edge-sharing SLi3P trigonal pyramids. In the second S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696128
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; Li10Ge(PS6)2; Ge-Li-P-S
OSTI Identifier:
1284955
DOI:
10.17188/1284955

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li10Ge(PS6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284955.
Persson, Kristin, & Project, Materials. Materials Data on Li10Ge(PS6)2 by Materials Project. United States. doi:10.17188/1284955.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li10Ge(PS6)2 by Materials Project". United States. doi:10.17188/1284955. https://www.osti.gov/servlets/purl/1284955. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284955,
title = {Materials Data on Li10Ge(PS6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li10GeP2S12 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.76 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent PS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.60–2.71 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent GeS4 tetrahedra, and faces with four equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.60–2.80 Å. In the fourth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.39–2.92 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS6 octahedra. There are two shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS6 octahedra. There are two shorter (2.04 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are two shorter (2.04 Å) and two longer (2.07 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form edge-sharing SLi3P trigonal pyramids. In the second S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.},
doi = {10.17188/1284955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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