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

Title: Materials Data on Sc2TiO5 by Materials Project

Abstract

Sc2TiO5 crystallizes in the orthorhombic Cmc2_1 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 distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Sc–O bond distances ranging from 2.05–2.22 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ScO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are five inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 trigonal pyramids that share corners with four OSc2Ti2 trigonal pyramids and edges with four OSc3Ti trigonal pyramids. In the third O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-753401
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; Sc2TiO5; O-Sc-Ti
OSTI Identifier:
1289016
DOI:
https://doi.org/10.17188/1289016

Citation Formats

The Materials Project. Materials Data on Sc2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289016.
The Materials Project. Materials Data on Sc2TiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1289016
The Materials Project. 2020. "Materials Data on Sc2TiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1289016. https://www.osti.gov/servlets/purl/1289016. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289016,
title = {Materials Data on Sc2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2TiO5 crystallizes in the orthorhombic Cmc2_1 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 distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Sc–O bond distances ranging from 2.05–2.22 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ScO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 trigonal pyramids that share corners with four OSc2Ti2 trigonal pyramids and edges with four OSc3Ti trigonal pyramids. In the third O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ti4+ atom.},
doi = {10.17188/1289016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}