Materials Data on Sc2H6(SeO4)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1304229· OSTI ID:1304229

Sc2H6(SeO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.23 Å) Sc–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ 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: 1304229
• Report Number(s): mp-776325
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-Sc-Se
Sc2H6(SeO4)3
crystal structure