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Title: Materials Data on BaTiO3 by Materials Project

Abstract

BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.97 Å) and two longer (2.15 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.05 Å) and two longer (2.07 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms.

Publication Date:
Other Number(s):
mp-995191
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; BaTiO3; Ba-O-Ti
OSTI Identifier:
1317016
DOI:
10.17188/1317016

Citation Formats

The Materials Project. Materials Data on BaTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317016.
The Materials Project. Materials Data on BaTiO3 by Materials Project. United States. doi:10.17188/1317016.
The Materials Project. 2020. "Materials Data on BaTiO3 by Materials Project". United States. doi:10.17188/1317016. https://www.osti.gov/servlets/purl/1317016. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1317016,
title = {Materials Data on BaTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.97 Å) and two longer (2.15 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.05 Å) and two longer (2.07 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms.},
doi = {10.17188/1317016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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