Materials Data on Ga2Cu(SeO3)4 by Materials Project
CuGa2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuGa2(SeO3)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cu–O bond distances ranging from 2.00–2.48 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. In the second Se4+ site, 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Ga3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted 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:
- 1759329
- Report Number(s):
- mp-1201552
- Country of Publication:
- United States
- Language:
- English
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