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Title: Materials Data on CaTcO3 by Materials Project

Abstract

CaTcO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.83 Å. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.96 Å) and four longer (1.97 Å) Tc–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms.

Publication Date:
Other Number(s):
mp-998432
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; CaTcO3; Ca-O-Tc
OSTI Identifier:
1317334
DOI:
https://doi.org/10.17188/1317334

Citation Formats

The Materials Project. Materials Data on CaTcO3 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1317334.
The Materials Project. Materials Data on CaTcO3 by Materials Project. United States. doi:https://doi.org/10.17188/1317334
The Materials Project. 2016. "Materials Data on CaTcO3 by Materials Project". United States. doi:https://doi.org/10.17188/1317334. https://www.osti.gov/servlets/purl/1317334. Pub date:Sat May 14 00:00:00 EDT 2016
@article{osti_1317334,
title = {Materials Data on CaTcO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTcO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.83 Å. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.96 Å) and four longer (1.97 Å) Tc–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms.},
doi = {10.17188/1317334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {5}
}