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Title: Materials Data on Ca2O3 by Materials Project

Abstract

Ca2O3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the third Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the fourth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ca–O bond distances ranging from 2.32–2.41 Å. In the fifth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the sixth Ca site, Ca is bonded to six O atoms to form amore » mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. In the seventh Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the eighth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the ninth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. In the tenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the eleventh Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the twelfth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.46 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. In the sixteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.34–2.48 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the ninth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the tenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eleventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twelfth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the thirteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventeenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the nineteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twentieth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1120811
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; Ca2O3; Ca-O
OSTI Identifier:
1731198
DOI:
https://doi.org/10.17188/1731198

Citation Formats

The Materials Project. Materials Data on Ca2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731198.
The Materials Project. Materials Data on Ca2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1731198
The Materials Project. 2020. "Materials Data on Ca2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1731198. https://www.osti.gov/servlets/purl/1731198. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731198,
title = {Materials Data on Ca2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2O3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the third Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the fourth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ca–O bond distances ranging from 2.32–2.41 Å. In the fifth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the sixth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. In the seventh Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the eighth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the ninth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. In the tenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the eleventh Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the twelfth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.46 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. In the sixteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.34–2.48 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the ninth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the tenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eleventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twelfth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the thirteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventeenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the nineteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twentieth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.},
doi = {10.17188/1731198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}