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Title: Materials Data on Ta11(SiSe4)2 by Materials Project

Abstract

Ta11(SiSe4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.58 Å. There are one shorter (2.67 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.57 Å. There are one shorter (2.55 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.79 Å. There are two shorter (2.64 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Si and two equivalent Se atoms. Both Ta–Si bond lengths are 2.74 Å. Both Ta–Se bond lengths are 2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bondmore » lengths are 2.55 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five 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 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1208587
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; Ta11(SiSe4)2; Se-Si-Ta
OSTI Identifier:
1667324
DOI:
https://doi.org/10.17188/1667324

Citation Formats

The Materials Project. Materials Data on Ta11(SiSe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667324.
The Materials Project. Materials Data on Ta11(SiSe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667324
The Materials Project. 2020. "Materials Data on Ta11(SiSe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667324. https://www.osti.gov/servlets/purl/1667324. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1667324,
title = {Materials Data on Ta11(SiSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta11(SiSe4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.58 Å. There are one shorter (2.67 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.57 Å. There are one shorter (2.55 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.79 Å. There are two shorter (2.64 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Si and two equivalent Se atoms. Both Ta–Si bond lengths are 2.74 Å. Both Ta–Se bond lengths are 2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five 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 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.},
doi = {10.17188/1667324},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}