Materials Data on Ca9PrF20 by Materials Project

doi:10.17188/1263296

Title: Materials Data on Ca9PrF20 by Materials Project

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Abstract

Ca9PrF20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.40–2.43 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.44 Å. In the sixth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.45 Å. In the seventh Camore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-531110

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; Ca9PrF20; Ca-F-Pr

OSTI Identifier:: 1263296

DOI:: https://doi.org/10.17188/1263296

Citation Formats


                    The Materials Project. Materials Data on Ca9PrF20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263296.

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                    The Materials Project. Materials Data on Ca9PrF20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263296

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                    The Materials Project. 2020.  
"Materials Data on Ca9PrF20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263296.  https://www.osti.gov/servlets/purl/1263296. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1263296,

  title        = {Materials Data on Ca9PrF20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca9PrF20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.40–2.43 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.44 Å. In the sixth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.45 Å. In the seventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the eighth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the ninth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.43 Å. Pr is bonded in a body-centered cubic geometry to eight F atoms. There are seven shorter (2.48 Å) and one longer (2.49 Å) Pr–F bond lengths. There are twenty inequivalent F sites. In the first F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa3Pr tetrahedra and edges with six FCa4 tetrahedra. In the second F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fifth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the tenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the eleventh F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twelfth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirteenth F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventeenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twentieth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra.},

  doi          = {10.17188/1263296},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1263296

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