Materials Data on CsAlH4(OF2)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1697533· OSTI ID:1697533

CsAlH4(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.29 Å. Al3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Al–O bond lengths are 1.95 Å. There is two shorter (1.81 Å) and two longer (1.83 Å) Al–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Al3+, and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Al3+ 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: 1697533
• Report Number(s): mp-1191186
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cs-F-H-O
CsAlH4(OF2)2
crystal structure