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Title: Materials Data on Li10Ge(PO6)2 by Materials Project

Abstract

Li10Ge(PO6)2 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 O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the fourth 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 1.96–2.20 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are two inequivalent P5+ sites. Inmore » the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of corner and edge-sharing OLi3P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696130
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(PO6)2; Ge-Li-O-P
OSTI Identifier:
1284957
DOI:
10.17188/1284957

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li10Ge(PO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284957.
Persson, Kristin, & Project, Materials. Materials Data on Li10Ge(PO6)2 by Materials Project. United States. doi:10.17188/1284957.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li10Ge(PO6)2 by Materials Project". United States. doi:10.17188/1284957. https://www.osti.gov/servlets/purl/1284957. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1284957,
title = {Materials Data on Li10Ge(PO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li10Ge(PO6)2 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 O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the fourth 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 1.96–2.20 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of corner and edge-sharing OLi3P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.},
doi = {10.17188/1284957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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