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Title: Materials Data on TiCuGe by Materials Project

Abstract

TiCuGe crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to six Cu and five Ge atoms. There are a spread of Ti–Cu bond distances ranging from 2.92–3.03 Å. There are a spread of Ti–Ge bond distances ranging from 2.58–2.81 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to six Cu and five Ge atoms. There are four shorter (2.92 Å) and two longer (3.03 Å) Ti–Cu bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.58–2.81 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Ti, two equivalent Cu, and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. All Cu–Ge bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to six Ti, two equivalent Cu, and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Cu–Ge bond lengths.more » There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-753490
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; TiCuGe; Cu-Ge-Ti
OSTI Identifier:
1289038
DOI:
https://doi.org/10.17188/1289038

Citation Formats

The Materials Project. Materials Data on TiCuGe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289038.
The Materials Project. Materials Data on TiCuGe by Materials Project. United States. doi:https://doi.org/10.17188/1289038
The Materials Project. 2020. "Materials Data on TiCuGe by Materials Project". United States. doi:https://doi.org/10.17188/1289038. https://www.osti.gov/servlets/purl/1289038. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289038,
title = {Materials Data on TiCuGe by Materials Project},
author = {The Materials Project},
abstractNote = {TiCuGe crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to six Cu and five Ge atoms. There are a spread of Ti–Cu bond distances ranging from 2.92–3.03 Å. There are a spread of Ti–Ge bond distances ranging from 2.58–2.81 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to six Cu and five Ge atoms. There are four shorter (2.92 Å) and two longer (3.03 Å) Ti–Cu bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.58–2.81 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Ti, two equivalent Cu, and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. All Cu–Ge bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to six Ti, two equivalent Cu, and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Cu atoms.},
doi = {10.17188/1289038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}