Materials Data on CaBiMoO5 by Materials Project

Dataset · Sat Dec 02 04:00:00 EST 2017

DOI:https://doi.org/10.17188/1322764· OSTI ID:1322764

CaMoBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid, corners with three equivalent MoO5 trigonal bipyramids, edges with three equivalent CaO7 pentagonal bipyramids, edges with two equivalent BiO5 square pyramids, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. Mo5+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with three equivalent CaO7 pentagonal bipyramids, corners with three equivalent BiO5 square pyramids, corners with two equivalent MoO5 trigonal bipyramids, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–2.45 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three equivalent MoO5 trigonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mo5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mo5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form edge-sharing OCa2Bi2 tetrahedra.

• 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: 1322764
• Report Number(s): mvc-7878
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Ca-Mo-O
CaBiMoO5
crystal structure