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Title: Materials Data on Ba3Cd(GeO4)2 by Materials Project

Abstract

Ba3Cd(GeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.48–3.20 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent GeO4 tetrahedra and faces with two equivalent CdO6 octahedra. All Ba–O bond lengths are 2.93 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent GeO4 tetrahedra and faces with two equivalent BaO6 cuboctahedra. All Cd–O bond lengths are 2.31 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra and corners with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.73 Å) and three longer (1.79 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bondedmore » in a 6-coordinate geometry to four Ba2+, one Cd2+, and one Ge4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214603
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; Ba3Cd(GeO4)2; Ba-Cd-Ge-O
OSTI Identifier:
1687031
DOI:
https://doi.org/10.17188/1687031

Citation Formats

The Materials Project. Materials Data on Ba3Cd(GeO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687031.
The Materials Project. Materials Data on Ba3Cd(GeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1687031
The Materials Project. 2019. "Materials Data on Ba3Cd(GeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1687031. https://www.osti.gov/servlets/purl/1687031. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1687031,
title = {Materials Data on Ba3Cd(GeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Cd(GeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.48–3.20 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent GeO4 tetrahedra and faces with two equivalent CdO6 octahedra. All Ba–O bond lengths are 2.93 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent GeO4 tetrahedra and faces with two equivalent BaO6 cuboctahedra. All Cd–O bond lengths are 2.31 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra and corners with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.73 Å) and three longer (1.79 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cd2+, and one Ge4+ atom.},
doi = {10.17188/1687031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}