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Title: Materials Data on BaTi2O5 by Materials Project

Abstract

BaTi2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ba–O bond distances ranging from 2.84–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.01 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with two equivalent TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. In the third Ti4+ site, Ti4+ ismore » bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-3943
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; BaTi2O5; Ba-O-Ti
OSTI Identifier:
1207658
DOI:
https://doi.org/10.17188/1207658

Citation Formats

The Materials Project. Materials Data on BaTi2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207658.
The Materials Project. Materials Data on BaTi2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1207658
The Materials Project. 2020. "Materials Data on BaTi2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1207658. https://www.osti.gov/servlets/purl/1207658. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1207658,
title = {Materials Data on BaTi2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTi2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ba–O bond distances ranging from 2.84–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.01 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with two equivalent TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms.},
doi = {10.17188/1207658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}