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

Title: Materials Data on CaTeCO5 by Materials Project

Abstract

CaCTeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one C4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one C4+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-559128
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; CaTeCO5; C-Ca-O-Te
OSTI Identifier:
1270686
DOI:
https://doi.org/10.17188/1270686

Citation Formats

The Materials Project. Materials Data on CaTeCO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270686.
The Materials Project. Materials Data on CaTeCO5 by Materials Project. United States. doi:https://doi.org/10.17188/1270686
The Materials Project. 2020. "Materials Data on CaTeCO5 by Materials Project". United States. doi:https://doi.org/10.17188/1270686. https://www.osti.gov/servlets/purl/1270686. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270686,
title = {Materials Data on CaTeCO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCTeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one C4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one C4+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te4+ atom.},
doi = {10.17188/1270686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}