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Title: Materials Data on HfCrSi2 by Materials Project

Abstract

HfCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.74–2.89 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form a mixture of edge and corner-sharing HfSi7 pentagonal bipyramids. There are a spread of Hf–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.50 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.50 Å) Cr–Si bond lengths. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.43 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Hf4+, two equivalent Cr4+, andmore » one Si4- atom. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Cr4+ atoms. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Hf4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.38 Å.« less

Publication Date:
Other Number(s):
mp-1204660
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; HfCrSi2; Cr-Hf-Si
OSTI Identifier:
1744727
DOI:
https://doi.org/10.17188/1744727

Citation Formats

The Materials Project. Materials Data on HfCrSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744727.
The Materials Project. Materials Data on HfCrSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1744727
The Materials Project. 2020. "Materials Data on HfCrSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1744727. https://www.osti.gov/servlets/purl/1744727. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744727,
title = {Materials Data on HfCrSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.74–2.89 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form a mixture of edge and corner-sharing HfSi7 pentagonal bipyramids. There are a spread of Hf–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.50 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.50 Å) Cr–Si bond lengths. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.43 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Hf4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Cr4+ atoms. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Hf4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.38 Å.},
doi = {10.17188/1744727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}