Materials Data on Cs2Al2As2O7 by Materials Project
Cs2Al2As2O7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (3.12 Å) and four longer (3.18 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four equivalent AlO4 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and edges with two equivalent AlO4 tetrahedra. There are four shorter (3.25 Å) and four longer (3.40 Å) Cs–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.80 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Al3+, and one As3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Al3+, and one As3+ atom.
- 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:
- 1267796
- Report Number(s):
- mp-554206
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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