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Title: Materials Data on CsTi2(CuTe4)2 by Materials Project

Abstract

CsTi2(CuTe4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.05 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Te+1.25- atoms to form distorted TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.67–2.91 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Te+1.25- atoms to form distorted TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.93 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te+1.25- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are amore » spread of Cu–Te bond distances ranging from 2.60–2.69 Å. In the second Cu1+ site, Cu1+ is bonded to four Te+1.25- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–Te bond distances ranging from 2.58–2.66 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent Cs1+, one Ti+3.50+, and three Cu1+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to one Ti+3.50+ and three Cu1+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Ti+3.50+, and one Cu1+ atom. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Ti+3.50+, and one Cu1+ atom. In the fifth Te+1.25- site, Te+1.25- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti+3.50+ atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a distorted L-shaped geometry to two equivalent Ti+3.50+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the eighth Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ti+3.50+ atom.« less

Publication Date:
Other Number(s):
mp-1228812
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; CsTi2(CuTe4)2; Cs-Cu-Te-Ti
OSTI Identifier:
1678967
DOI:
https://doi.org/10.17188/1678967

Citation Formats

The Materials Project. Materials Data on CsTi2(CuTe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678967.
The Materials Project. Materials Data on CsTi2(CuTe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1678967
The Materials Project. 2020. "Materials Data on CsTi2(CuTe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1678967. https://www.osti.gov/servlets/purl/1678967. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1678967,
title = {Materials Data on CsTi2(CuTe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTi2(CuTe4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.05 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Te+1.25- atoms to form distorted TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.67–2.91 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Te+1.25- atoms to form distorted TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.93 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te+1.25- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cu–Te bond distances ranging from 2.60–2.69 Å. In the second Cu1+ site, Cu1+ is bonded to four Te+1.25- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–Te bond distances ranging from 2.58–2.66 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent Cs1+, one Ti+3.50+, and three Cu1+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to one Ti+3.50+ and three Cu1+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Ti+3.50+, and one Cu1+ atom. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Ti+3.50+, and one Cu1+ atom. In the fifth Te+1.25- site, Te+1.25- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti+3.50+ atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a distorted L-shaped geometry to two equivalent Ti+3.50+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the eighth Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ti+3.50+ atom.},
doi = {10.17188/1678967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}