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Title: Materials Data on Ca14GaAs11 by Materials Project

Abstract

Ca14GaAs11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.97–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 3.00–3.59 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with four CaAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, and faces with two CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ca–As bond distances ranging from 3.02–3.09 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with eight CaAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ca–As bond distances ranging from 2.92–3.23 Å. Ga3+ is bonded to four equivalent As+2.82- atoms tomore » form GaAs4 tetrahedra that share corners with twelve CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Ga–As bond lengths are 2.57 Å. There are four inequivalent As+2.82- sites. In the first As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the third As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Ga3+ atom. In the fourth As+2.82- site, As+2.82- is bonded in a 10-coordinate geometry to eight Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-568790
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; Ca14GaAs11; As-Ca-Ga
OSTI Identifier:
1274693
DOI:
10.17188/1274693

Citation Formats

The Materials Project. Materials Data on Ca14GaAs11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274693.
The Materials Project. Materials Data on Ca14GaAs11 by Materials Project. United States. doi:10.17188/1274693.
The Materials Project. 2020. "Materials Data on Ca14GaAs11 by Materials Project". United States. doi:10.17188/1274693. https://www.osti.gov/servlets/purl/1274693. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274693,
title = {Materials Data on Ca14GaAs11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca14GaAs11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.97–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 3.00–3.59 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with four CaAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, and faces with two CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ca–As bond distances ranging from 3.02–3.09 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with eight CaAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ca–As bond distances ranging from 2.92–3.23 Å. Ga3+ is bonded to four equivalent As+2.82- atoms to form GaAs4 tetrahedra that share corners with twelve CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Ga–As bond lengths are 2.57 Å. There are four inequivalent As+2.82- sites. In the first As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the third As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Ga3+ atom. In the fourth As+2.82- site, As+2.82- is bonded in a 10-coordinate geometry to eight Ca2+ atoms.},
doi = {10.17188/1274693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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