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Title: Materials Data on In4As3Se by Materials Project

Abstract

In4As3Se is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. In+2.75+ is bonded to three As3- and one Se2- atom to form corner-sharing InAs3Se tetrahedra. All In–As bond lengths are 2.71 Å. The In–Se bond length is 2.79 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent In+2.75+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight equivalent AsIn4 tetrahedra. In the second As3- site, As3- is bonded to four equivalent In+2.75+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight AsIn4 tetrahedra. Se2- is bonded to four equivalent In+2.75+ atoms to form SeIn4 tetrahedra that share corners with twelve AsIn4 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685956
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; In4As3Se; As-In-Se
OSTI Identifier:
1284248
DOI:
10.17188/1284248

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on In4As3Se by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284248.
Persson, Kristin, & Project, Materials. Materials Data on In4As3Se by Materials Project. United States. doi:10.17188/1284248.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on In4As3Se by Materials Project". United States. doi:10.17188/1284248. https://www.osti.gov/servlets/purl/1284248. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1284248,
title = {Materials Data on In4As3Se by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {In4As3Se is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. In+2.75+ is bonded to three As3- and one Se2- atom to form corner-sharing InAs3Se tetrahedra. All In–As bond lengths are 2.71 Å. The In–Se bond length is 2.79 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent In+2.75+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight equivalent AsIn4 tetrahedra. In the second As3- site, As3- is bonded to four equivalent In+2.75+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight AsIn4 tetrahedra. Se2- is bonded to four equivalent In+2.75+ atoms to form SeIn4 tetrahedra that share corners with twelve AsIn4 tetrahedra.},
doi = {10.17188/1284248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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