Materials Data on Ca2BAsO8 by Materials Project

doi:10.17188/1732553

Title: Materials Data on Ca2BAsO8 by Materials Project

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Abstract

Ca2BAsO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.31 Å) and four longer (2.61 Å) Ca–O bond lengths. B is bonded in a tetrahedral geometry to four equivalent O atoms. All B–O bond lengths are 1.45 Å. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1095596

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; Ca2BAsO8; As-B-Ca-O

OSTI Identifier:: 1732553

DOI:: https://doi.org/10.17188/1732553

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                    The Materials Project. Materials Data on Ca2BAsO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732553.

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                    The Materials Project. Materials Data on Ca2BAsO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732553

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                    The Materials Project. 2020.  
"Materials Data on Ca2BAsO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732553.  https://www.osti.gov/servlets/purl/1732553. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732553,

  title        = {Materials Data on Ca2BAsO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2BAsO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.31 Å) and four longer (2.61 Å) Ca–O bond lengths. B is bonded in a tetrahedral geometry to four equivalent O atoms. All B–O bond lengths are 1.45 Å. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.},

  doi          = {10.17188/1732553},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732553

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