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Title: Materials Data on Li5GeAs3 by Materials Project

Abstract

Li5GeAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that sharemore » corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.81 Å. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the ninth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.65 Å) Li–As bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.75 Å. In the second Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.74 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms. In the fifth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the sixth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms.« less

Publication Date:
Other Number(s):
mp-675964
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; Li5GeAs3; As-Ge-Li
OSTI Identifier:
1282900
DOI:
https://doi.org/10.17188/1282900

Citation Formats

The Materials Project. Materials Data on Li5GeAs3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282900.
The Materials Project. Materials Data on Li5GeAs3 by Materials Project. United States. doi:https://doi.org/10.17188/1282900
The Materials Project. 2020. "Materials Data on Li5GeAs3 by Materials Project". United States. doi:https://doi.org/10.17188/1282900. https://www.osti.gov/servlets/purl/1282900. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282900,
title = {Materials Data on Li5GeAs3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5GeAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.81 Å. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the ninth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.65 Å) Li–As bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.75 Å. In the second Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.74 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms. In the fifth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the sixth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms.},
doi = {10.17188/1282900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}