Materials Data on Cu4SO10 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674655· OSTI ID:1674655

Cu4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. 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 two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.79–2.43 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 1.80–2.45 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 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 42–61°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a trigonal planar geometry to three 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 three Cu and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cu and one S atom. In the eighth O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the tenth O site, O is bonded in a water-like geometry to two Cu atoms.

• 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: 1674655
• Report Number(s): mp-1197335
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-S
Cu4SO10
crystal structure