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Title: Materials Data on SrTeO3 by Materials Project

Abstract

SrTeO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.57 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.04 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.27 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometrymore » to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 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 1.89–1.91 Å. In the third Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.94 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Te4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-561385
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; SrTeO3; O-Sr-Te
OSTI Identifier:
1272040
DOI:
https://doi.org/10.17188/1272040

Citation Formats

The Materials Project. Materials Data on SrTeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272040.
The Materials Project. Materials Data on SrTeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1272040
The Materials Project. 2020. "Materials Data on SrTeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1272040. https://www.osti.gov/servlets/purl/1272040. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1272040,
title = {Materials Data on SrTeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTeO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.57 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.04 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.27 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 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 1.89–1.91 Å. In the third Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.94 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Te4+ atom.},
doi = {10.17188/1272040},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}