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Title: Materials Data on Ba8SrCa3(WO6)4 by Materials Project

Abstract

Ba8SrCa3(WO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.30 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. All Sr–O bond lengths are 2.41 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedramore » tilt angles range from 14–15°. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.34 Å) and four longer (2.35 Å) Ca–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one SrO6 octahedra and corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228251
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; Ba8SrCa3(WO6)4; Ba-Ca-O-Sr-W
OSTI Identifier:
1654968
DOI:
https://doi.org/10.17188/1654968

Citation Formats

The Materials Project. Materials Data on Ba8SrCa3(WO6)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654968.
The Materials Project. Materials Data on Ba8SrCa3(WO6)4 by Materials Project. United States. doi:https://doi.org/10.17188/1654968
The Materials Project. 2020. "Materials Data on Ba8SrCa3(WO6)4 by Materials Project". United States. doi:https://doi.org/10.17188/1654968. https://www.osti.gov/servlets/purl/1654968. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1654968,
title = {Materials Data on Ba8SrCa3(WO6)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8SrCa3(WO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.30 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. All Sr–O bond lengths are 2.41 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.34 Å) and four longer (2.35 Å) Ca–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one SrO6 octahedra and corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.},
doi = {10.17188/1654968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}