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Title: Materials Data on TaNi2TeSe by Materials Project

Abstract

TaNi2TeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TaNi2TeSe sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 2-coordinate geometry to eight Ni, one Te, and two equivalent Se atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.74 Å. The Ta–Te bond length is 3.01 Å. Both Ta–Se bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. There are one shorter (2.43 Å) and one longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.39 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.38 Å. Te is bonded in a 4-coordinate geometry to one Ta and four Ni atoms. Se is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622009
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; TaNi2TeSe; Ni-Se-Ta-Te
OSTI Identifier:
1278081
DOI:
10.17188/1278081

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TaNi2TeSe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278081.
Persson, Kristin, & Project, Materials. Materials Data on TaNi2TeSe by Materials Project. United States. doi:10.17188/1278081.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TaNi2TeSe by Materials Project". United States. doi:10.17188/1278081. https://www.osti.gov/servlets/purl/1278081. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278081,
title = {Materials Data on TaNi2TeSe by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TaNi2TeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TaNi2TeSe sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 2-coordinate geometry to eight Ni, one Te, and two equivalent Se atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.74 Å. The Ta–Te bond length is 3.01 Å. Both Ta–Se bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. There are one shorter (2.43 Å) and one longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.39 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.38 Å. Te is bonded in a 4-coordinate geometry to one Ta and four Ni atoms. Se is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms.},
doi = {10.17188/1278081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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