Materials Data on CsSc3H6(Se3O10)2 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1742345· OSTI ID:1742345

CsSc3H6(Se3O10)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.43 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.25 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.20 Å. There are three 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 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.73 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted 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 fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.73 Å) Se–O bond length. There are eleven 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 water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ 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 trigonal planar geometry to one Sc3+, one H1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Sc3+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, 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: 1742345
• Report Number(s): mp-1229290
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-H-O-Sc-Se
CsSc3H6(Se3O10)2
crystal structure