Materials Data on Cu3B7IO13 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281068· OSTI ID:1281068

Cu3B7O13I crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent I1- atoms. All Cu–O bond lengths are 2.05 Å. Both Cu–I bond lengths are 3.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. I1- is bonded to six equivalent Cu2+ atoms to form corner-sharing ICu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1281068
• Report Number(s): mp-651682
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cu-I-O
Cu3B7IO13
crystal structure