Materials Data on Ba2GeP2 by Materials Project

doi:10.17188/1307956

Title: Materials Data on Ba2GeP2 by Materials Project

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.

Publication Date:: 2020-07-24

Other Number(s):: mp-8194

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)