U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SbTe(SeF3)2 by Materials Project
Abstract
SbTe(SeF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.16 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted L-shaped geometry to one Se+1.50- and two F1- atoms. The Sb–Se bond length is 3.11 Å. There are one shorter (1.96 Å) and one longer (2.36 Å) Sb–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.90 Å. The Te–F bond length is 2.05 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one Se+1.50- and three F1- atoms. The Te–Se bond length is 2.61 Å. There are a spread of Te–F bond distances ranging from 1.95–2.02 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to one Sb5+, one Te4+, one Se+1.50-, and six F1- atoms. The Se–Se bond length ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-662919
- 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; SbTe(SeF3)2; F-Sb-Se-Te
- OSTI Identifier:
- 1281448
- DOI:
- https://doi.org/10.17188/1281448
Citation Formats
The Materials Project. Materials Data on SbTe(SeF3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281448.
The Materials Project. Materials Data on SbTe(SeF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281448
The Materials Project. 2020.
"Materials Data on SbTe(SeF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281448. https://www.osti.gov/servlets/purl/1281448. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1281448,
title = {Materials Data on SbTe(SeF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SbTe(SeF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.16 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted L-shaped geometry to one Se+1.50- and two F1- atoms. The Sb–Se bond length is 3.11 Å. There are one shorter (1.96 Å) and one longer (2.36 Å) Sb–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.90 Å. The Te–F bond length is 2.05 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one Se+1.50- and three F1- atoms. The Te–Se bond length is 2.61 Å. There are a spread of Te–F bond distances ranging from 1.95–2.02 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to one Sb5+, one Te4+, one Se+1.50-, and six F1- atoms. The Se–Se bond length is 2.41 Å. There are a spread of Se–F bond distances ranging from 2.94–3.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Se–F bond distances ranging from 1.80–2.30 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to one Te4+, two Se+1.50-, and three F1- atoms. The Se–Se bond length is 2.35 Å. There are a spread of Se–F bond distances ranging from 3.21–3.30 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Se–F bond length is 1.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Se+1.50- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one Se+1.50- atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms.},
doi = {10.17188/1281448},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 29 00:00:00 EDT 2020},
month = {Fri May 29 00:00:00 EDT 2020}
}