Materials Data on CaAl2O12 by Materials Project

doi:10.17188/1680512

Title: Materials Data on CaAl2O12 by Materials Project

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Abstract

CaO7Al2O3O2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two hexaoxane molecules and one CaO7Al2O3 framework. In the CaO7Al2O3 framework, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Al is bonded to four O atoms to form a mixture of distorted corner and edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one Al atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent O atoms. Both O–O bond lengths are 1.61 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1215043

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; CaAl2O12; Al-Ca-O

OSTI Identifier:: 1680512

DOI:: https://doi.org/10.17188/1680512

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                    The Materials Project. Materials Data on CaAl2O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680512.

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                    The Materials Project. Materials Data on CaAl2O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680512

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                    The Materials Project. 2020.  
"Materials Data on CaAl2O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680512.  https://www.osti.gov/servlets/purl/1680512. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1680512,

  title        = {Materials Data on CaAl2O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaO7Al2O3O2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two hexaoxane molecules and one CaO7Al2O3 framework. In the CaO7Al2O3 framework, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Al is bonded to four O atoms to form a mixture of distorted corner and edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one Al atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent O atoms. Both O–O bond lengths are 1.61 Å. In the sixth O site, O is bonded in a water-like geometry to two O atoms.},

  doi          = {10.17188/1680512},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680512

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