Materials Data on Cu5Se2(ClO4)2 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1199247· OSTI ID:1199247

Cu5Se2(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted edge-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.26 Å) and one longer (2.63 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.51 Å. The Cu–Cl bond length is 2.77 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.03 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a 1-coordinate geometry to four Cu2+ 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: 1199247
• Report Number(s): mp-23119
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-O-Se
Cu5Se2(ClO4)2
crystal structure