Materials Data on Cu5(SO9)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1665685· OSTI ID:1665685

CuO4(Cu2SO7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuO4 cluster and one Cu2SO7 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.83 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the Cu2SO7 sheet, there are three 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 equivalent SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.49 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.45 Å. In the third 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 1.87–2.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven 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 trigonal non-coplanar 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 single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to 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: 1665685
• Report Number(s): mp-1192555
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-S
Cu5(SO9)2
crystal structure