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Title: Materials Data on CoSiO3 by Materials Project

Abstract

CoSiO3 is Esseneite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CoO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven CoO6 octahedra and corners withmore » two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–73°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Co2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699575
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; CoSiO3; Co-O-Si
OSTI Identifier:
1285541
DOI:
10.17188/1285541

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CoSiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285541.
Persson, Kristin, & Project, Materials. Materials Data on CoSiO3 by Materials Project. United States. doi:10.17188/1285541.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CoSiO3 by Materials Project". United States. doi:10.17188/1285541. https://www.osti.gov/servlets/purl/1285541. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285541,
title = {Materials Data on CoSiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CoSiO3 is Esseneite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CoO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven CoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–73°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Co2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Si4+ atom.},
doi = {10.17188/1285541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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