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Title: Materials Data on Tm2Ti12(CuO4)9 by Materials Project

Abstract

Tm2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. All Ti–O bond lengths are 1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.94 Å) and three longer (2.00 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+more » is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1216965
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; Tm2Ti12(CuO4)9; Cu-O-Ti-Tm
OSTI Identifier:
1714858
DOI:
https://doi.org/10.17188/1714858

Citation Formats

The Materials Project. Materials Data on Tm2Ti12(CuO4)9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714858.
The Materials Project. Materials Data on Tm2Ti12(CuO4)9 by Materials Project. United States. doi:https://doi.org/10.17188/1714858
The Materials Project. 2020. "Materials Data on Tm2Ti12(CuO4)9 by Materials Project". United States. doi:https://doi.org/10.17188/1714858. https://www.osti.gov/servlets/purl/1714858. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1714858,
title = {Materials Data on Tm2Ti12(CuO4)9 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. All Ti–O bond lengths are 1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.94 Å) and three longer (2.00 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom.},
doi = {10.17188/1714858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}