Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project
Ca2AlH8S2Cl(O6F)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2-, one Cl1-, and one F1- atom to form CaClO4F octahedra that share a cornercorner with one CaClO4F octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.40 Å. The Ca–Cl bond length is 2.61 Å. The Ca–F bond length is 2.22 Å. Al3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.94 Å. Both Al–F bond lengths are 1.77 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 50°. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one S6+ atom. Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms. F1- is bonded in a linear geometry to one Ca2+ and one Al3+ 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:
- 1280316
- Report Number(s):
- mp-643446
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on NaCa2Al2P2H5O11F4 by Materials Project
Materials Data on NaCaAlPHO5F2 by Materials Project