Materials Data on CaV2(BiO5)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318657· OSTI ID:1318657

CaV2(BiO5)2 crystallizes in the orthorhombic Pca2_1 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 five VO4 tetrahedra, and edges with two BiO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with three BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.66–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and corners with three BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.67–1.88 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three VO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. In the second Bi4+ site, Bi4+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three VO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.05–2.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ 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: 1318657
• Report Number(s): mvc-12822
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Ca-O-V
CaV2(BiO5)2
crystal structure