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Title: Materials Data on CaTeO4 by Materials Project

Abstract

CaTeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two CaTeO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with three TeO4 tetrahedra, and edges with two TeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Te–O bond distances ranging from 1.83–1.89 Å. In the second Te6+ site, Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Te–O bondmore » distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Te6+ atom.« less

Publication Date:
Other Number(s):
mp-1195434
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; CaTeO4; Ca-O-Te
OSTI Identifier:
1729011
DOI:
https://doi.org/10.17188/1729011

Citation Formats

The Materials Project. Materials Data on CaTeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729011.
The Materials Project. Materials Data on CaTeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1729011
The Materials Project. 2020. "Materials Data on CaTeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1729011. https://www.osti.gov/servlets/purl/1729011. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1729011,
title = {Materials Data on CaTeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two CaTeO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with three TeO4 tetrahedra, and edges with two TeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Te–O bond distances ranging from 1.83–1.89 Å. In the second Te6+ site, Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Te–O bond distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Te6+ atom.},
doi = {10.17188/1729011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}