Materials Data on Cu3BiSe2ClO8 by Materials Project
Cu3Bi(SeO3)2O2Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.12 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six 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:
- 1262259
- Report Number(s):
- mp-505104
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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