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Title: Materials Data on ScSe3(NO4)3 by Materials Project

Abstract

(Sc(SeO4)3)2(N2)3 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three Sc(SeO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SeO4)3 ribbon, 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 three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length.more » There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204967
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; ScSe3(NO4)3; N-O-Sc-Se
OSTI Identifier:
1732075
DOI:
https://doi.org/10.17188/1732075

Citation Formats

The Materials Project. Materials Data on ScSe3(NO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732075.
The Materials Project. Materials Data on ScSe3(NO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1732075
The Materials Project. 2020. "Materials Data on ScSe3(NO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1732075. https://www.osti.gov/servlets/purl/1732075. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732075,
title = {Materials Data on ScSe3(NO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(Sc(SeO4)3)2(N2)3 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three Sc(SeO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SeO4)3 ribbon, 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 three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom.},
doi = {10.17188/1732075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}