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Title: Materials Data on HfCu2Te3 by Materials Project

Abstract

Cu2HfTe3 is Hausmannite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf4+ is bonded to six Te2- atoms to form distorted HfTe6 octahedra that share corners with nine CuTe4 tetrahedra, edges with four equivalent HfTe6 octahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Hf–Te bond distances ranging from 2.76–3.11 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with seven equivalent HfTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Cu–Te bond distances ranging from 2.62–2.73 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with two equivalent HfTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent HfTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–Te bond distances ranging from 2.60–2.70 Å. There are three inequivalentmore » Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Hf4+ and three equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded to one Hf4+ and three Cu1+ atoms to form distorted corner-sharing TeHfCu3 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3650
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; HfCu2Te3; Cu-Hf-Te
OSTI Identifier:
1207185
DOI:
10.17188/1207185

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HfCu2Te3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207185.
Persson, Kristin, & Project, Materials. Materials Data on HfCu2Te3 by Materials Project. United States. doi:10.17188/1207185.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HfCu2Te3 by Materials Project". United States. doi:10.17188/1207185. https://www.osti.gov/servlets/purl/1207185. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207185,
title = {Materials Data on HfCu2Te3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2HfTe3 is Hausmannite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf4+ is bonded to six Te2- atoms to form distorted HfTe6 octahedra that share corners with nine CuTe4 tetrahedra, edges with four equivalent HfTe6 octahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Hf–Te bond distances ranging from 2.76–3.11 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with seven equivalent HfTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Cu–Te bond distances ranging from 2.62–2.73 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with two equivalent HfTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent HfTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–Te bond distances ranging from 2.60–2.70 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Hf4+ and three equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded to one Hf4+ and three Cu1+ atoms to form distorted corner-sharing TeHfCu3 tetrahedra.},
doi = {10.17188/1207185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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