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Title: Materials Data on CsSbTe6(OF5)6 by Materials Project

Abstract

CsSbTe6(OF5)6 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.52 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.87 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te6+ site, Te6+ is bonded to one O2- and fivemore » F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Te6+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Te6+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Te6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-680235
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; CsSbTe6(OF5)6; Cs-F-O-Sb-Te
OSTI Identifier:
1283562
DOI:
https://doi.org/10.17188/1283562

Citation Formats

The Materials Project. Materials Data on CsSbTe6(OF5)6 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1283562.
The Materials Project. Materials Data on CsSbTe6(OF5)6 by Materials Project. United States. doi:https://doi.org/10.17188/1283562
The Materials Project. 2014. "Materials Data on CsSbTe6(OF5)6 by Materials Project". United States. doi:https://doi.org/10.17188/1283562. https://www.osti.gov/servlets/purl/1283562. Pub date:Wed Mar 19 00:00:00 EDT 2014
@article{osti_1283562,
title = {Materials Data on CsSbTe6(OF5)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSbTe6(OF5)6 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.52 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.87 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Te6+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Te6+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Te6+ atom.},
doi = {10.17188/1283562},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}