Materials Data on Ca3Al2H6S(OF)8 by Materials Project
Ca3Al2H6S(OF)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Ca–O bond lengths. There are two shorter (2.29 Å) and two longer (2.32 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ca–O bond distances ranging from 2.51–2.57 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.44 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.89 Å) and one longer (1.90 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.80–1.88 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees 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:
- 1199774
- Report Number(s):
- mp-23872
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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