Materials Data on Cu4SO12 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1700948· OSTI ID:1700948

(Cu4SO11)2O2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two water molecules and two Cu4SO11 sheets oriented in the (0, 0, 1) direction. In each Cu4SO11 sheet, there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form 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 1.89–2.22 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.14 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 1.83–2.38 Å. In the fourth 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 1.84–2.37 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 42–52°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cu and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. 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 trigonal non-coplanar geometry to three Cu atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three 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: 1700948
• Report Number(s): mp-1198520
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-S
Cu4SO12
crystal structure