Materials Data on CaThNb2O8 by Materials Project

doi:10.17188/1753970

Title: Materials Data on CaThNb2O8 by Materials Project

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Abstract

CaThNb2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.52 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted tetrahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.54 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1227121

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; CaThNb2O8; Ca-Nb-O-Th

OSTI Identifier:: 1753970

DOI:: https://doi.org/10.17188/1753970

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                    The Materials Project. Materials Data on CaThNb2O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753970.

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                    The Materials Project. Materials Data on CaThNb2O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753970

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                    The Materials Project. 2020.  
"Materials Data on CaThNb2O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753970.  https://www.osti.gov/servlets/purl/1753970. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1753970,

  title        = {Materials Data on CaThNb2O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaThNb2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.52 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted tetrahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.54 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom.},

  doi          = {10.17188/1753970},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753970

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