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Title: Materials Data on Ba2GdMoO6 by Materials Project

Abstract

Ba2GdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.24 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are four shorter (2.28 Å) and two longer (2.30 Å) Gd–O bond lengths. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mo–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalentmore » Ba2+, one Gd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1079839
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; Ba2GdMoO6; Ba-Gd-Mo-O
OSTI Identifier:
1666689
DOI:
https://doi.org/10.17188/1666689

Citation Formats

The Materials Project. Materials Data on Ba2GdMoO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666689.
The Materials Project. Materials Data on Ba2GdMoO6 by Materials Project. United States. doi:https://doi.org/10.17188/1666689
The Materials Project. 2020. "Materials Data on Ba2GdMoO6 by Materials Project". United States. doi:https://doi.org/10.17188/1666689. https://www.osti.gov/servlets/purl/1666689. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1666689,
title = {Materials Data on Ba2GdMoO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.24 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are four shorter (2.28 Å) and two longer (2.30 Å) Gd–O bond lengths. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mo–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom.},
doi = {10.17188/1666689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}