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Title: Materials Data on B5Te2H15(WC5)2 by Materials Project

Abstract

B3H13Te2(WC5)2(BH)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four B3H13Te2(WC5)2 clusters. In each B3H13Te2(WC5)2 cluster, W6+ is bonded in a 7-coordinate geometry to five C+3.80- and two Te2- atoms. There are a spread of W–C bond distances ranging from 2.31–2.38 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) W–Te bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a distorted single-bond geometry to one H1+ and one Te2- atom. The B–H bond length is 1.20 Å. The B–Te bond length is 2.17 Å. In the second B3+ site, B3+ is bonded in a single-bond geometry to one H1+ and one Te2- atom. The B–H bond length is 1.20 Å. The B–Te bond length is 2.29 Å. There are five inequivalent C+3.80- sites. In the first C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. In the second C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. Inmore » the third C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. In the fourth C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. In the fifth C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent B3+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent W6+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196101
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; B5Te2H15(WC5)2; B-C-H-Te-W
OSTI Identifier:
1732141
DOI:
https://doi.org/10.17188/1732141

Citation Formats

The Materials Project. Materials Data on B5Te2H15(WC5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732141.
The Materials Project. Materials Data on B5Te2H15(WC5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732141
The Materials Project. 2019. "Materials Data on B5Te2H15(WC5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732141. https://www.osti.gov/servlets/purl/1732141. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732141,
title = {Materials Data on B5Te2H15(WC5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {B3H13Te2(WC5)2(BH)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four B3H13Te2(WC5)2 clusters. In each B3H13Te2(WC5)2 cluster, W6+ is bonded in a 7-coordinate geometry to five C+3.80- and two Te2- atoms. There are a spread of W–C bond distances ranging from 2.31–2.38 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) W–Te bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a distorted single-bond geometry to one H1+ and one Te2- atom. The B–H bond length is 1.20 Å. The B–Te bond length is 2.17 Å. In the second B3+ site, B3+ is bonded in a single-bond geometry to one H1+ and one Te2- atom. The B–H bond length is 1.20 Å. The B–Te bond length is 2.29 Å. There are five inequivalent C+3.80- sites. In the first C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. In the second C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. In the third C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. In the fourth C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. In the fifth C+3.80- site, C+3.80- is bonded in a distorted single-bond geometry to one W6+ and one H1+ atom. The C–H bond length is 1.08 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent B3+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent W6+ and one B3+ atom.},
doi = {10.17188/1732141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}