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Title: Materials Data on Hf3(CuSi)4 by Materials Project

Abstract

Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.81 Å) and two longer (2.87 Å) Hf–Si bond lengths. In the second Hf4+ site, Hf4+ is bonded to six Si4- atoms to form edge-sharing HfSi6 octahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Hf–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.47 Å. There are a spread of Cu–Si bond distances ranging from 2.33–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Hf4+ and six equivalent Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-10245
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; Hf3(CuSi)4; Cu-Hf-Si
OSTI Identifier:
1186844
DOI:
https://doi.org/10.17188/1186844

Citation Formats

The Materials Project. Materials Data on Hf3(CuSi)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186844.
The Materials Project. Materials Data on Hf3(CuSi)4 by Materials Project. United States. doi:https://doi.org/10.17188/1186844
The Materials Project. 2020. "Materials Data on Hf3(CuSi)4 by Materials Project". United States. doi:https://doi.org/10.17188/1186844. https://www.osti.gov/servlets/purl/1186844. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1186844,
title = {Materials Data on Hf3(CuSi)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.81 Å) and two longer (2.87 Å) Hf–Si bond lengths. In the second Hf4+ site, Hf4+ is bonded to six Si4- atoms to form edge-sharing HfSi6 octahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Hf–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.47 Å. There are a spread of Cu–Si bond distances ranging from 2.33–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Hf4+ and six equivalent Cu1+ atoms.},
doi = {10.17188/1186844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}