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

Title: Materials Data on ScSeO3F by Materials Project

Abstract

ScSeO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of distorted corner and edge-sharing ScO5F2 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.29 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Sc–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1102514
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; ScSeO3F; F-O-Sc-Se
OSTI Identifier:
1688104
DOI:
https://doi.org/10.17188/1688104

Citation Formats

The Materials Project. Materials Data on ScSeO3F by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1688104.
The Materials Project. Materials Data on ScSeO3F by Materials Project. United States. doi:https://doi.org/10.17188/1688104
The Materials Project. 2018. "Materials Data on ScSeO3F by Materials Project". United States. doi:https://doi.org/10.17188/1688104. https://www.osti.gov/servlets/purl/1688104. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1688104,
title = {Materials Data on ScSeO3F by Materials Project},
author = {The Materials Project},
abstractNote = {ScSeO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of distorted corner and edge-sharing ScO5F2 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.29 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Sc–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.},
doi = {10.17188/1688104},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}