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Title: Materials Data on BaCuTe2O7 by Materials Project

Abstract

BaCuTe2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.05 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. In the second Te5+ site, Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometrymore » to two equivalent Ba2+, one Cu2+, and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Te5+ atoms.« less

Publication Date:
Other Number(s):
mp-557735
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; BaCuTe2O7; Ba-Cu-O-Te
OSTI Identifier:
1269980
DOI:
10.17188/1269980

Citation Formats

The Materials Project. Materials Data on BaCuTe2O7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269980.
The Materials Project. Materials Data on BaCuTe2O7 by Materials Project. United States. doi:10.17188/1269980.
The Materials Project. 2017. "Materials Data on BaCuTe2O7 by Materials Project". United States. doi:10.17188/1269980. https://www.osti.gov/servlets/purl/1269980. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1269980,
title = {Materials Data on BaCuTe2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCuTe2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.05 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. In the second Te5+ site, Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Te5+ atoms.},
doi = {10.17188/1269980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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