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Title: Materials Data on BaCa3O4 by Materials Project

Abstract

BaCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with twelve equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.55 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve OBa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ca bond lengths are 2.55 Å. In the third O2- site,more » O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1019541
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; BaCa3O4; Ba-Ca-O
OSTI Identifier:
1350554
DOI:
10.17188/1350554

Citation Formats

The Materials Project. Materials Data on BaCa3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350554.
The Materials Project. Materials Data on BaCa3O4 by Materials Project. United States. doi:10.17188/1350554.
The Materials Project. 2020. "Materials Data on BaCa3O4 by Materials Project". United States. doi:10.17188/1350554. https://www.osti.gov/servlets/purl/1350554. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1350554,
title = {Materials Data on BaCa3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with twelve equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.55 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve OBa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ca bond lengths are 2.55 Å. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1350554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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