Materials Data on Na3GePCO7 by Materials Project

doi:10.17188/1298212

Title: Materials Data on Na3GePCO7 by Materials Project

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Abstract

Na3GeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 2.18–2.56 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one C2+ atom to form distorted ONa4C trigonal bipyramids that share corners with two equivalent ONa4C trigonal bipyramids and an edgeedge with one ONa2GeP tetrahedra. In the second O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-768125

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; Na3GePCO7; C-Ge-Na-O-P

OSTI Identifier:: 1298212

DOI:: https://doi.org/10.17188/1298212

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                    The Materials Project. Materials Data on Na3GePCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298212.

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                    The Materials Project. Materials Data on Na3GePCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298212

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                    The Materials Project. 2020.  
"Materials Data on Na3GePCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298212.  https://www.osti.gov/servlets/purl/1298212. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1298212,

  title        = {Materials Data on Na3GePCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3GeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 2.18–2.56 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one C2+ atom to form distorted ONa4C trigonal bipyramids that share corners with two equivalent ONa4C trigonal bipyramids and an edgeedge with one ONa2GeP tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ge4+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ge4+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Ge4+, and one P5+ atom to form distorted edge-sharing ONa2GeP tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ge4+, and one P5+ atom.},

  doi          = {10.17188/1298212},

  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/10.17188/1298212

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