Materials Data on Ca2Ta2CuO8 by Materials Project

doi:10.17188/1320183

Title: Materials Data on Ca2Ta2CuO8 by Materials Project

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Abstract

Ca2Ta2CuO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mvc-2427

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; Ca2Ta2CuO8; Ca-Cu-O-Ta

OSTI Identifier:: 1320183

DOI:: https://doi.org/10.17188/1320183

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                    The Materials Project. Materials Data on Ca2Ta2CuO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320183.

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                    The Materials Project. Materials Data on Ca2Ta2CuO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320183

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                    The Materials Project. 2020.  
"Materials Data on Ca2Ta2CuO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320183.  https://www.osti.gov/servlets/purl/1320183. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1320183,

  title        = {Materials Data on Ca2Ta2CuO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Ta2CuO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCa3Ta trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCa3Ta trigonal pyramids.},

  doi          = {10.17188/1320183},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1320183

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