Materials Data on Sc2Se3O10 by Materials Project
Sc2Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form ScO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.04–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.11–2.63 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the third Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO7 pentagonal bipyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sc3+ and one Se+4.67+ 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:
- 1747870
- Report Number(s):
- mp-1194798
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Sc2Se3O10 by Materials Project
Materials Data on Sc2Te(SeO5)2 by Materials Project
Materials Data on ScV(SeO4)2 by Materials Project
Dataset
·
Fri May 01 00:00:00 EDT 2020
·
OSTI ID:1674130
Materials Data on Sc2Te(SeO5)2 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1663685
Materials Data on ScV(SeO4)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1695065