Materials Data on YCu3Se2ClO8 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276838· OSTI ID:1276838

YCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.06 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.21 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OYCu3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Cu2+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six 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: 1276838
• Report Number(s): mp-581370
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-O-Se-Y
YCu3Se2ClO8
crystal structure