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Title: Materials Data on Cr15As7 by Materials Project

Abstract

Cr15As7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are sixteen inequivalent Cr sites. In the first 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 2.37–2.44 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 a spread of Cr–As bond distances ranging from 2.39–2.46 Å. In the third Cr site, Cr is bonded in a distorted L-shaped geometry to two equivalent As atoms. Both Cr–As bond lengths are 2.50 Å. 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 2.40–2.46 Å. In the fifth 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 (2.39 Å) and two longer (2.45 Å) Cr–As bond lengths. In the sixth Cr site, Cr is bonded to four As atoms to form amore » mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are a spread of Cr–As bond distances ranging from 2.44–2.48 Å. In the seventh Cr site, Cr is bonded in a 2-coordinate geometry to two As atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cr–As bond lengths. In the eighth 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 2.38–2.45 Å. In the ninth 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 2.56–2.65 Å. In the tenth 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 2.57–2.66 Å. In the eleventh Cr site, Cr is bonded in a 4-coordinate geometry to four equivalent As atoms. All Cr–As bond lengths are 2.63 Å. In the twelfth 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 2.59–2.65 Å. In the thirteenth 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 2.57–2.64 Å. In the fourteenth 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 2.58–2.64 Å. In the fifteenth 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 2.60–2.67 Å. In the sixteenth Cr site, Cr is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.65 Å) and two longer (2.75 Å) Cr–As bond lengths. There are seven 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. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.« less

Publication Date:
Other Number(s):
mp-1227256
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; Cr15As7; As-Cr
OSTI Identifier:
1724773
DOI:
https://doi.org/10.17188/1724773

Citation Formats

The Materials Project. Materials Data on Cr15As7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724773.
The Materials Project. Materials Data on Cr15As7 by Materials Project. United States. doi:https://doi.org/10.17188/1724773
The Materials Project. 2019. "Materials Data on Cr15As7 by Materials Project". United States. doi:https://doi.org/10.17188/1724773. https://www.osti.gov/servlets/purl/1724773. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1724773,
title = {Materials Data on Cr15As7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr15As7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are sixteen inequivalent Cr sites. In the first 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 2.37–2.44 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 a spread of Cr–As bond distances ranging from 2.39–2.46 Å. In the third Cr site, Cr is bonded in a distorted L-shaped geometry to two equivalent As atoms. Both Cr–As bond lengths are 2.50 Å. 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 2.40–2.46 Å. In the fifth 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 (2.39 Å) and two longer (2.45 Å) Cr–As bond lengths. In the sixth 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 2.44–2.48 Å. In the seventh Cr site, Cr is bonded in a 2-coordinate geometry to two As atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cr–As bond lengths. In the eighth 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 2.38–2.45 Å. In the ninth 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 2.56–2.65 Å. In the tenth 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 2.57–2.66 Å. In the eleventh Cr site, Cr is bonded in a 4-coordinate geometry to four equivalent As atoms. All Cr–As bond lengths are 2.63 Å. In the twelfth 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 2.59–2.65 Å. In the thirteenth 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 2.57–2.64 Å. In the fourteenth 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 2.58–2.64 Å. In the fifteenth 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 2.60–2.67 Å. In the sixteenth Cr site, Cr is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.65 Å) and two longer (2.75 Å) Cr–As bond lengths. There are seven 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. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.},
doi = {10.17188/1724773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}