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Title: Materials Data on Ta8NiSe8 by Materials Project

Abstract

NiTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.73 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.91 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.83 Å. In the third Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaNi2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.61–2.79 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and five Se atoms. The Ta–Ni bond length is 2.92 Å. There are a spread of Ta–Se bond distances ranging from 2.60–3.14 Å. In the fifth Ta site, Ta is bonded tomore » two equivalent Ni and three Se atoms to form distorted TaNi2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with three TaNi2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.58 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.64 Å. In the eighth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form a mixture of distorted corner and edge-sharing TaNi2Se3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.70 Å) Ta–Se bond lengths. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the fifth Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the sixth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the seventh Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-654199
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; Ta8NiSe8; Ni-Se-Ta
OSTI Identifier:
1281272
DOI:
10.17188/1281272

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta8NiSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281272.
Persson, Kristin, & Project, Materials. Materials Data on Ta8NiSe8 by Materials Project. United States. doi:10.17188/1281272.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta8NiSe8 by Materials Project". United States. doi:10.17188/1281272. https://www.osti.gov/servlets/purl/1281272. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281272,
title = {Materials Data on Ta8NiSe8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.73 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.91 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.83 Å. In the third Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaNi2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.61–2.79 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and five Se atoms. The Ta–Ni bond length is 2.92 Å. There are a spread of Ta–Se bond distances ranging from 2.60–3.14 Å. In the fifth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form distorted TaNi2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with three TaNi2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.58 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.64 Å. In the eighth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form a mixture of distorted corner and edge-sharing TaNi2Se3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.70 Å) Ta–Se bond lengths. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the fifth Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the sixth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the seventh Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.},
doi = {10.17188/1281272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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