Materials Data on ScV(SeO4)2 by Materials Project
ScV(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.24 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 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:
- 1751468
- Report Number(s):
- mp-1200926
- Country of Publication:
- United States
- Language:
- English
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