Materials Data on Cs2Ga3As5O18 by Materials Project
Cs2Ga3As5O18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.15 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.90–1.98 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six AsO4 tetrahedra. There are two shorter (1.97 Å) and four longer (2.03 Å) Ga–O bond lengths. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids. All As–O bond lengths are 1.72 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.68 Å) and two longer (1.76 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Ga3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1276447
- Report Number(s):
- mp-572921
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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