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Title: Materials Data on Ca(AlSe2)2 by Materials Project

Abstract

Ca(AlSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.17 Å) and four longer (3.22 Å) Ca–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Al2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-36988
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; Ca(AlSe2)2; Al-Ca-Se
OSTI Identifier:
1207289
DOI:
https://doi.org/10.17188/1207289

Citation Formats

The Materials Project. Materials Data on Ca(AlSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207289.
The Materials Project. Materials Data on Ca(AlSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1207289
The Materials Project. 2020. "Materials Data on Ca(AlSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1207289. https://www.osti.gov/servlets/purl/1207289. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1207289,
title = {Materials Data on Ca(AlSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(AlSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.17 Å) and four longer (3.22 Å) Ca–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Al2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1207289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}