skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-11673
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sc2(SeO4)3; O-Sc-Se
OSTI Identifier:
1188141
DOI:
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:10.17188/1188141.
The Materials Project. 2020. "Materials Data on Sc2(SeO4)3 by Materials Project". United States. doi: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 = {2020},
month = {7}
}

Dataset:

Save / Share: