skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ta4P4S29 by Materials Project

Abstract

Ta4P4S29 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional and consists of two S ribbons oriented in the (0, 0, 1) direction and two TaPS6 frameworks. In each S ribbon, there are three inequivalent S+1.38- sites. In the first S+1.38- site, S+1.38- is bonded in a water-like geometry to two S+1.38- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S+1.38- site, S+1.38- is bonded in a distorted water-like geometry to two equivalent S+1.38- atoms. In the third S+1.38- site, S+1.38- is bonded in a distorted water-like geometry to two S+1.38- atoms. The S–S bond length is 2.06 Å. In each TaPS6 framework, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.38- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.64 Å. P5+ is bonded in a tetrahedral geometry to four S+1.38- atoms. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are six inequivalent S+1.38- sites. In the first S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the second S+1.38- site, S+1.38- is bonded in an L-shaped geometry to onemore » Ta5+ and one P5+ atom. In the third S+1.38- site, S+1.38- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one S+1.38- atom. The S–S bond length is 2.04 Å. In the fourth S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the fifth S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the sixth S+1.38- site, S+1.38- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one S+1.38- atom.« less

Publication Date:
Other Number(s):
mp-29313
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; Ta4P4S29; P-S-Ta
OSTI Identifier:
1203680
DOI:
https://doi.org/10.17188/1203680

Citation Formats

The Materials Project. Materials Data on Ta4P4S29 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1203680.
The Materials Project. Materials Data on Ta4P4S29 by Materials Project. United States. doi:https://doi.org/10.17188/1203680
The Materials Project. 2014. "Materials Data on Ta4P4S29 by Materials Project". United States. doi:https://doi.org/10.17188/1203680. https://www.osti.gov/servlets/purl/1203680. Pub date:Sat Jun 28 00:00:00 EDT 2014
@article{osti_1203680,
title = {Materials Data on Ta4P4S29 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4P4S29 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional and consists of two S ribbons oriented in the (0, 0, 1) direction and two TaPS6 frameworks. In each S ribbon, there are three inequivalent S+1.38- sites. In the first S+1.38- site, S+1.38- is bonded in a water-like geometry to two S+1.38- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S+1.38- site, S+1.38- is bonded in a distorted water-like geometry to two equivalent S+1.38- atoms. In the third S+1.38- site, S+1.38- is bonded in a distorted water-like geometry to two S+1.38- atoms. The S–S bond length is 2.06 Å. In each TaPS6 framework, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.38- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.64 Å. P5+ is bonded in a tetrahedral geometry to four S+1.38- atoms. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are six inequivalent S+1.38- sites. In the first S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the second S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the third S+1.38- site, S+1.38- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one S+1.38- atom. The S–S bond length is 2.04 Å. In the fourth S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the fifth S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the sixth S+1.38- site, S+1.38- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one S+1.38- atom.},
doi = {10.17188/1203680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}