U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sc2(SeO4)3 by Materials Project
Abstract
Sc2(SeO4)3 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 six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-11673
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Sc2(SeO4)3; O-Sc-Se
- OSTI Identifier:
- 1188141
- DOI:
- https://doi.org/10.17188/1188141
Citation Formats
The Materials Project. Materials Data on Sc2(SeO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1188141.
The Materials Project. Materials Data on Sc2(SeO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1188141
The Materials Project. 2020.
"Materials Data on Sc2(SeO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1188141. https://www.osti.gov/servlets/purl/1188141. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188141,
title = {Materials Data on Sc2(SeO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2(SeO4)3 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 six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom.},
doi = {10.17188/1188141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}