Materials Data on NaSrGaF6 by Materials Project

doi:10.17188/1716846

Title: Materials Data on NaSrGaF6 by Materials Project

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Abstract

NaSrGaF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.43 Å. Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.75 Å. Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.91–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the sixth F1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210031

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; NaSrGaF6; F-Ga-Na-Sr

OSTI Identifier:: 1716846

DOI:: https://doi.org/10.17188/1716846

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                    The Materials Project. Materials Data on NaSrGaF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716846.

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                    The Materials Project. Materials Data on NaSrGaF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716846

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                    The Materials Project. 2020.  
"Materials Data on NaSrGaF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716846.  https://www.osti.gov/servlets/purl/1716846. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1716846,

  title        = {Materials Data on NaSrGaF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaSrGaF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.43 Å. Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.75 Å. Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.91–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one Ga3+ atom.},

  doi          = {10.17188/1716846},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1716846

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