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Title: Materials Data on CuAsSe by Materials Project

Abstract

CuAsSe crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.38 Å. There are one shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the third Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.41 Å) and one longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 2-coordinate geometry to onemore » Cu3+, two As1-, and one Se2- atom. There are one shorter (2.53 Å) and one longer (2.60 Å) As–As bond lengths. The As–Se bond length is 2.45 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.45 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the third Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-574367
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; CuAsSe; As-Cu-Se
OSTI Identifier:
1276571
DOI:
10.17188/1276571

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuAsSe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276571.
Persson, Kristin, & Project, Materials. Materials Data on CuAsSe by Materials Project. United States. doi:10.17188/1276571.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuAsSe by Materials Project". United States. doi:10.17188/1276571. https://www.osti.gov/servlets/purl/1276571. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1276571,
title = {Materials Data on CuAsSe by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuAsSe crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.38 Å. There are one shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the third Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.41 Å) and one longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 2-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. There are one shorter (2.53 Å) and one longer (2.60 Å) As–As bond lengths. The As–Se bond length is 2.45 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.45 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the third Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra.},
doi = {10.17188/1276571},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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