Materials Data on Sc2Se3O10 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674130· OSTI ID:1674130

Sc2Se3O10 crystallizes in the orthorhombic P2_12_12_1 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 distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.09–2.60 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.34 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 1.71–1.75 Å. In the third 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 1.71–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees 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 distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Sc3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one 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: 1674130
• Report Number(s): mp-1201602
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sc-Se
Sc2Se3O10
crystal structure