Materials Data on BaV2(CuO4)2 by Materials Project
BaCu2V2O8 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.27 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 BaO12 cuboctahedra and corners with six equivalent CuO5 square pyramids. There is two shorter (1.71 Å) and two longer (1.81 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and edges with two equivalent BaO12 cuboctahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five VO4 tetrahedra, an edgeedge with one CuO5 square pyramid, and a faceface with one BaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one V5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one V5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two equivalent Cu2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1273655
- Report Number(s):
- mp-567035
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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