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Title: Materials Data on Cr12As5C by Materials Project

Abstract

Cr12CAs5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent C and two equivalent As atoms. Both Cr–C bond lengths are 2.16 Å. Both Cr–As bond lengths are 2.50 Å. In the second Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.47 Å) Cr–As bond lengths. In the third Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent C and two As atoms. Both Cr–C bond lengths are 2.17 Å. There are one shorter (2.53 Å) and one longer (2.56 Å) Cr–As bond lengths. In the fourth Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are a spread of Cr–As bond distances ranging from 2.37–2.42 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to one C and four equivalent As atoms. The Cr–C bond length is 2.41 Å. All Cr–As bond lengths are 2.55 Å.more » In the sixth Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.57 Å) and four longer (2.60 Å) Cr–As bond lengths. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.53–2.66 Å. In the eighth Cr site, Cr is bonded in a 1-coordinate geometry to one C and four As atoms. The Cr–C bond length is 2.29 Å. There are two shorter (2.58 Å) and two longer (2.62 Å) Cr–As bond lengths. C is bonded in a 9-coordinate geometry to nine Cr atoms. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226144
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; Cr12As5C; As-C-Cr
OSTI Identifier:
1748833
DOI:
https://doi.org/10.17188/1748833

Citation Formats

The Materials Project. Materials Data on Cr12As5C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748833.
The Materials Project. Materials Data on Cr12As5C by Materials Project. United States. doi:https://doi.org/10.17188/1748833
The Materials Project. 2020. "Materials Data on Cr12As5C by Materials Project". United States. doi:https://doi.org/10.17188/1748833. https://www.osti.gov/servlets/purl/1748833. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1748833,
title = {Materials Data on Cr12As5C by Materials Project},
author = {The Materials Project},
abstractNote = {Cr12CAs5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent C and two equivalent As atoms. Both Cr–C bond lengths are 2.16 Å. Both Cr–As bond lengths are 2.50 Å. In the second Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.47 Å) Cr–As bond lengths. In the third Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent C and two As atoms. Both Cr–C bond lengths are 2.17 Å. There are one shorter (2.53 Å) and one longer (2.56 Å) Cr–As bond lengths. In the fourth Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are a spread of Cr–As bond distances ranging from 2.37–2.42 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to one C and four equivalent As atoms. The Cr–C bond length is 2.41 Å. All Cr–As bond lengths are 2.55 Å. In the sixth Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.57 Å) and four longer (2.60 Å) Cr–As bond lengths. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.53–2.66 Å. In the eighth Cr site, Cr is bonded in a 1-coordinate geometry to one C and four As atoms. The Cr–C bond length is 2.29 Å. There are two shorter (2.58 Å) and two longer (2.62 Å) Cr–As bond lengths. C is bonded in a 9-coordinate geometry to nine Cr atoms. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.},
doi = {10.17188/1748833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}