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Materials Data on Cu3SO8 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1680955· OSTI ID:1680955
Cu3SO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent SO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.79–2.54 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cu and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one S 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:
1680955
Report Number(s):
mp-1202614
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cu-O-S
Cu3SO8
crystal structure