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Title: Materials Data on Sb2Te2O9 by Materials Project

Abstract

Sb2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra and corners with two equivalent SbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spreadmore » of Te–O bond distances ranging from 1.91–2.28 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.96 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.66 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.95 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sb5+ and two equivalent Te4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1179598
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; Sb2Te2O9; O-Sb-Te
OSTI Identifier:
1716961
DOI:
https://doi.org/10.17188/1716961

Citation Formats

The Materials Project. Materials Data on Sb2Te2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716961.
The Materials Project. Materials Data on Sb2Te2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1716961
The Materials Project. 2020. "Materials Data on Sb2Te2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1716961. https://www.osti.gov/servlets/purl/1716961. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1716961,
title = {Materials Data on Sb2Te2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra and corners with two equivalent SbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.28 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.96 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.66 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.95 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sb5+ and two equivalent Te4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.},
doi = {10.17188/1716961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}