U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sb2Te3WC4(OF3)4 by Materials Project
Abstract
WCSb2Te3OF12(CO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve formaldehyde molecules and one WCSb2Te3OF12 framework. In the WCSb2Te3OF12 framework, W4+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are two shorter (2.87 Å) and one longer (2.89 Å) W–Te bond lengths. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one W4+, two equivalent Te2-, and three F1- atoms. Both Te–Te bond lengths are 2.78 Å. There are one shorter (2.88 Å) and two longer (3.23 Å) Te–F bond lengths. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one W4+, two Te2-, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198791
- 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; Sb2Te3WC4(OF3)4; C-F-O-Sb-Te-W
- OSTI Identifier:
- 1688194
- DOI:
- https://doi.org/10.17188/1688194
Citation Formats
The Materials Project. Materials Data on Sb2Te3WC4(OF3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1688194.
The Materials Project. Materials Data on Sb2Te3WC4(OF3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1688194
The Materials Project. 2020.
"Materials Data on Sb2Te3WC4(OF3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1688194. https://www.osti.gov/servlets/purl/1688194. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1688194,
title = {Materials Data on Sb2Te3WC4(OF3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {WCSb2Te3OF12(CO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve formaldehyde molecules and one WCSb2Te3OF12 framework. In the WCSb2Te3OF12 framework, W4+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are two shorter (2.87 Å) and one longer (2.89 Å) W–Te bond lengths. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one W4+, two equivalent Te2-, and three F1- atoms. Both Te–Te bond lengths are 2.78 Å. There are one shorter (2.88 Å) and two longer (3.23 Å) Te–F bond lengths. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one W4+, two Te2-, one O2-, and four F1- atoms. The Te–Te bond length is 2.78 Å. The Te–O bond length is 3.84 Å. There are a spread of Te–F bond distances ranging from 3.10–3.59 Å. O2- is bonded in a single-bond geometry to one C4+ and two equivalent Te2- atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and two equivalent Te2- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1688194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}