Materials Data on AlH4(SeO4)2 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285499· OSTI ID:1285499

AlH4(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.70–1.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two H and one Se atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two H atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Se 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: 1285499
• Report Number(s): mp-699431
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-H-O-Se
AlH4(SeO4)2
crystal structure