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Title: Materials Data on SrTeO3 by Materials Project

Abstract

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.66 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 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+more » is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–1.92 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.92 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 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 are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. 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 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-662523
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; SrTeO3; O-Sr-Te
OSTI Identifier:
1281402
DOI:
10.17188/1281402

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrTeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281402.
Persson, Kristin, & Project, Materials. Materials Data on SrTeO3 by Materials Project. United States. doi:10.17188/1281402.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrTeO3 by Materials Project". United States. doi:10.17188/1281402. https://www.osti.gov/servlets/purl/1281402. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281402,
title = {Materials Data on SrTeO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.66 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 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 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 1.84–1.92 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.92 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 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 are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. 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 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.},
doi = {10.17188/1281402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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