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Title: Materials Data on Ba2CaCu2MoO8 by Materials Project

Abstract

Ba2CaMoCu2O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.88 Å) Ba–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.51 Å. Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) Mo–O bond length. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Mo6+ atom.

Publication Date:
Other Number(s):
mp-1232340
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; Ba2CaCu2MoO8; Ba-Ca-Cu-Mo-O
OSTI Identifier:
1652037
DOI:
https://doi.org/10.17188/1652037

Citation Formats

The Materials Project. Materials Data on Ba2CaCu2MoO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652037.
The Materials Project. Materials Data on Ba2CaCu2MoO8 by Materials Project. United States. doi:https://doi.org/10.17188/1652037
The Materials Project. 2020. "Materials Data on Ba2CaCu2MoO8 by Materials Project". United States. doi:https://doi.org/10.17188/1652037. https://www.osti.gov/servlets/purl/1652037. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652037,
title = {Materials Data on Ba2CaCu2MoO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaMoCu2O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.88 Å) Ba–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.51 Å. Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) Mo–O bond length. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Mo6+ atom.},
doi = {10.17188/1652037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}