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

Title: Materials Data on SbTe6H12C4N(OF5)6 by Materials Project

Abstract

N(CH3)4SbTe6(OF5)6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four SbTe6(OF5)6 clusters. In each SbTe6(OF5)6 cluster, 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 38–43°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ 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 43°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the second Te2+ site, Te2+ 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 39°. 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 Te2+ site, Te2+ 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 1.88 Å. All Te–F bond lengths are 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom.« less

Publication Date:
Other Number(s):
mp-709549
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; SbTe6H12C4N(OF5)6; C-F-H-N-O-Sb-Te
OSTI Identifier:
1286585
DOI:
10.17188/1286585

Citation Formats

The Materials Project. Materials Data on SbTe6H12C4N(OF5)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286585.
The Materials Project. Materials Data on SbTe6H12C4N(OF5)6 by Materials Project. United States. doi:10.17188/1286585.
The Materials Project. 2020. "Materials Data on SbTe6H12C4N(OF5)6 by Materials Project". United States. doi:10.17188/1286585. https://www.osti.gov/servlets/purl/1286585. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286585,
title = {Materials Data on SbTe6H12C4N(OF5)6 by Materials Project},
author = {The Materials Project},
abstractNote = {N(CH3)4SbTe6(OF5)6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four SbTe6(OF5)6 clusters. In each SbTe6(OF5)6 cluster, 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 38–43°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ 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 43°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the second Te2+ site, Te2+ 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 39°. 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 Te2+ site, Te2+ 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 1.88 Å. All Te–F bond lengths are 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom.},
doi = {10.17188/1286585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: