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Title: Materials Data on TlCu2H(SeO5)2 by Materials Project

Abstract

Cu2TlH(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent SeO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.89 Å) and four longer (2.90 Å) Tl–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–79°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry tomore » one Cu2+, one Tl3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-1208134
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; TlCu2H(SeO5)2; Cu-H-O-Se-Tl
OSTI Identifier:
1710658
DOI:
https://doi.org/10.17188/1710658

Citation Formats

The Materials Project. Materials Data on TlCu2H(SeO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710658.
The Materials Project. Materials Data on TlCu2H(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710658
The Materials Project. 2020. "Materials Data on TlCu2H(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710658. https://www.osti.gov/servlets/purl/1710658. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1710658,
title = {Materials Data on TlCu2H(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2TlH(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent SeO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.89 Å) and four longer (2.90 Å) Tl–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–79°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Se6+ atom.},
doi = {10.17188/1710658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}