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Materials Data on CaCoWO6 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1319087· OSTI ID:1319087
CaWCoO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1319087
Report Number(s):
mvc-14237
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ca-Co-O-W
CaCoWO6
crystal structure