Materials Data on Ba2GeP2 by Materials Project

doi:10.17188/1307956

Title: Materials Data on Ba2GeP2 by Materials Project

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Abstract

Ba2GeP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.21–3.67 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.26–3.47 Å. Ge2+ is bonded in a distorted bent 120 degrees geometry to two P3- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Ge–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-8194

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; Ba2GeP2; Ba-Ge-P

OSTI Identifier:: 1307956

DOI:: https://doi.org/10.17188/1307956

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                    The Materials Project. Materials Data on Ba2GeP2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307956.

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                    The Materials Project. Materials Data on Ba2GeP2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307956

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                    The Materials Project. 2020.  
"Materials Data on Ba2GeP2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307956.  https://www.osti.gov/servlets/purl/1307956. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1307956,

  title        = {Materials Data on Ba2GeP2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2GeP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.21–3.67 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.26–3.47 Å. Ge2+ is bonded in a distorted bent 120 degrees geometry to two P3- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Ge–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom.},

  doi          = {10.17188/1307956},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1307956

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