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Title: Materials Data on Ga2AsP by Materials Project

Abstract

Ga2AsP is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one As3- and three equivalent P3- atoms to form corner-sharing GaAsP3 tetrahedra. The Ga–As bond length is 2.48 Å. All Ga–P bond lengths are 2.42 Å. In the second Ga3+ site, Ga3+ is bonded to three equivalent As3- and one P3- atom to form corner-sharing GaAs3P tetrahedra. All Ga–As bond lengths are 2.45 Å. The Ga–P bond length is 2.38 Å. As3- is bonded to four Ga3+ atoms to form AsGa4 tetrahedra that share corners with six equivalent AsGa4 tetrahedra and corners with six equivalent PGa4 tetrahedra. P3- is bonded to four Ga3+ atoms to form PGa4 tetrahedra that share corners with six equivalent AsGa4 tetrahedra and corners with six equivalent PGa4 tetrahedra.

Publication Date:
Other Number(s):
mp-1224789
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; Ga2AsP; As-Ga-P
OSTI Identifier:
1729320
DOI:
https://doi.org/10.17188/1729320

Citation Formats

The Materials Project. Materials Data on Ga2AsP by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729320.
The Materials Project. Materials Data on Ga2AsP by Materials Project. United States. doi:https://doi.org/10.17188/1729320
The Materials Project. 2020. "Materials Data on Ga2AsP by Materials Project". United States. doi:https://doi.org/10.17188/1729320. https://www.osti.gov/servlets/purl/1729320. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729320,
title = {Materials Data on Ga2AsP by Materials Project},
author = {The Materials Project},
abstractNote = {Ga2AsP is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one As3- and three equivalent P3- atoms to form corner-sharing GaAsP3 tetrahedra. The Ga–As bond length is 2.48 Å. All Ga–P bond lengths are 2.42 Å. In the second Ga3+ site, Ga3+ is bonded to three equivalent As3- and one P3- atom to form corner-sharing GaAs3P tetrahedra. All Ga–As bond lengths are 2.45 Å. The Ga–P bond length is 2.38 Å. As3- is bonded to four Ga3+ atoms to form AsGa4 tetrahedra that share corners with six equivalent AsGa4 tetrahedra and corners with six equivalent PGa4 tetrahedra. P3- is bonded to four Ga3+ atoms to form PGa4 tetrahedra that share corners with six equivalent AsGa4 tetrahedra and corners with six equivalent PGa4 tetrahedra.},
doi = {10.17188/1729320},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}