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Title: Materials Data on In4AsP3 by Materials Project

Abstract

In4AsP3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four P+0.33- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.60 Å. In the second In1+ site, In1+ is bonded to one As3- and three P+0.33- atoms to form corner-sharing InAsP3 tetrahedra. The In–As bond length is 2.65 Å. All In–P bond lengths are 2.59 Å. In the third In1+ site, In1+ is bonded to two equivalent As3- and two equivalent P+0.33- atoms to form corner-sharing InAs2P2 tetrahedra. Both In–As bond lengths are 2.64 Å. Both In–P bond lengths are 2.57 Å. As3- is bonded to four In1+ atoms to form AsIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight PIn4 tetrahedra. In the second P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with two equivalent AsIn4more » tetrahedra and corners with ten PIn4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1223884
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; In4AsP3; As-In-P
OSTI Identifier:
1719886
DOI:
https://doi.org/10.17188/1719886

Citation Formats

The Materials Project. Materials Data on In4AsP3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1719886.
The Materials Project. Materials Data on In4AsP3 by Materials Project. United States. doi:https://doi.org/10.17188/1719886
The Materials Project. 2019. "Materials Data on In4AsP3 by Materials Project". United States. doi:https://doi.org/10.17188/1719886. https://www.osti.gov/servlets/purl/1719886. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1719886,
title = {Materials Data on In4AsP3 by Materials Project},
author = {The Materials Project},
abstractNote = {In4AsP3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four P+0.33- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.60 Å. In the second In1+ site, In1+ is bonded to one As3- and three P+0.33- atoms to form corner-sharing InAsP3 tetrahedra. The In–As bond length is 2.65 Å. All In–P bond lengths are 2.59 Å. In the third In1+ site, In1+ is bonded to two equivalent As3- and two equivalent P+0.33- atoms to form corner-sharing InAs2P2 tetrahedra. Both In–As bond lengths are 2.64 Å. Both In–P bond lengths are 2.57 Å. As3- is bonded to four In1+ atoms to form AsIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight PIn4 tetrahedra. In the second P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra.},
doi = {10.17188/1719886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}