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Title: Materials Data on Ca3Co2(TeO6)2 by Materials Project

Abstract

Ca3Co2(TeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Co–O bond distances ranging from 1.91–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Co–O bond distances ranging from 1.85–2.23 Å. There are two inequivalent Te5+ sites.more » In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Co4+, and one Te5+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the ninth O2- site, O2- is bonded in a T-shaped geometry to one Ca2+, one Co4+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1318670
Report Number(s):
mvc-12889
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca3Co2(TeO6)2; Ca-Co-O-Te

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3Co2(TeO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318670.
Persson, Kristin, & Project, Materials. Materials Data on Ca3Co2(TeO6)2 by Materials Project. United States. https://doi.org/10.17188/1318670
Persson, Kristin, and Project, Materials. Wed . "Materials Data on Ca3Co2(TeO6)2 by Materials Project". United States. https://doi.org/10.17188/1318670. https://www.osti.gov/servlets/purl/1318670.
@article{osti_1318670,
title = {Materials Data on Ca3Co2(TeO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3Co2(TeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Co–O bond distances ranging from 1.91–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Co–O bond distances ranging from 1.85–2.23 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 six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Co4+, and one Te5+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the ninth O2- site, O2- is bonded in a T-shaped geometry to one Ca2+, one Co4+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom.},
doi = {10.17188/1318670},
url = {https://www.osti.gov/biblio/1318670}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}