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Title: Materials Data on Cd2InCuSe4 by Materials Project

Abstract

CuCd2InSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.73 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.69 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of In–Se bond distancesmore » ranging from 2.64–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SeCd3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one In3+ atom to form corner-sharing SeCdInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Cu1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SeCdIn2Cu tetrahedra.« less

Publication Date:
Other Number(s):
mp-1227031
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; Cd2InCuSe4; Cd-Cu-In-Se
OSTI Identifier:
1749610
DOI:
https://doi.org/10.17188/1749610

Citation Formats

The Materials Project. Materials Data on Cd2InCuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749610.
The Materials Project. Materials Data on Cd2InCuSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1749610
The Materials Project. 2020. "Materials Data on Cd2InCuSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1749610. https://www.osti.gov/servlets/purl/1749610. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749610,
title = {Materials Data on Cd2InCuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuCd2InSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.73 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.69 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SeCd3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one In3+ atom to form corner-sharing SeCdInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Cu1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SeCdIn2Cu tetrahedra.},
doi = {10.17188/1749610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}