Materials Data on CaTa2Bi2O9 by Materials Project

doi:10.17188/1269571

Title: Materials Data on CaTa2Bi2O9 by Materials Project

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Abstract

CaBi2Ta2O9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CaTa2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the CaTa2O5 sheet, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent TaO5 square pyramids. There are eight shorter (2.56 Å) and four longer (2.68 Å) Ca–O bond lengths. Ta5+ is bonded to five O2- atoms to form distorted TaO5 square pyramids that share corners with five equivalent TaO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There are four shorter (1.93 Å) and one longer (2.10 Å)more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-556848

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; CaTa2Bi2O9; Bi-Ca-O-Ta

OSTI Identifier:: 1269571

DOI:: https://doi.org/10.17188/1269571

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                    The Materials Project. Materials Data on CaTa2Bi2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269571.

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                    The Materials Project. Materials Data on CaTa2Bi2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269571

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                    The Materials Project. 2020.  
"Materials Data on CaTa2Bi2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269571.  https://www.osti.gov/servlets/purl/1269571. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269571,

  title        = {Materials Data on CaTa2Bi2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaBi2Ta2O9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CaTa2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the CaTa2O5 sheet, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent TaO5 square pyramids. There are eight shorter (2.56 Å) and four longer (2.68 Å) Ca–O bond lengths. Ta5+ is bonded to five O2- atoms to form distorted TaO5 square pyramids that share corners with five equivalent TaO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There are four shorter (1.93 Å) and one longer (2.10 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1269571},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269571

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