Materials Data on Ga2Cu3(SeO3)6 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1745694· OSTI ID:1745694

Cu3Ga2(SeO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.79 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one Ga3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Ga3+, and one Se4+ 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: 1745694
• Report Number(s): mp-1203611
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ga-O-Se
Ga2Cu3(SeO3)6
crystal structure