Materials Data on Ba(TeP2)2 by Materials Project

doi:10.17188/1205550

Title: Materials Data on Ba(TeP2)2 by Materials Project

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Abstract

Ba(P2Te)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to four P1- atoms to form distorted BaP4 tetrahedra that share corners with two equivalent PBaTeP2 tetrahedra and corners with six equivalent PBaP3 trigonal pyramids. There are a spread of Ba–P bond distances ranging from 3.33–3.62 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a rectangular see-saw-like geometry to one Ba2+, two equivalent P1-, and one Te1+ atom. Both P–P bond lengths are 2.22 Å. The P–Te bond length is 2.57 Å. In the second P1- site, P1- is bonded to one Ba2+ and three P1- atoms to form PBaP3 trigonal pyramids that share corners with two equivalent PBaTeP2 tetrahedra, corners with three equivalent BaP4 tetrahedra, a cornercorner with one PBaP3 trigonal pyramid, and an edgeedge with one PBaP3 trigonal pyramid. There are one shorter (2.23 Å) and one longer (2.24 Å) P–P bond lengths. In the third P1- site, P1- is bonded to one Ba2+, two equivalent P1-, and one Te1+ atom to form PBaTeP2 tetrahedra that share corners with two equivalent BaP4 tetrahedra and corners with four equivalent PBaP3 trigonal pyramids. The P–Te bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-31275

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; Ba(TeP2)2; Ba-P-Te

OSTI Identifier:: 1205550

DOI:: https://doi.org/10.17188/1205550

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                    The Materials Project. Materials Data on Ba(TeP2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205550.

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                    The Materials Project. Materials Data on Ba(TeP2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205550

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                    The Materials Project. 2020.  
"Materials Data on Ba(TeP2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205550.  https://www.osti.gov/servlets/purl/1205550. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1205550,

  title        = {Materials Data on Ba(TeP2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(P2Te)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to four P1- atoms to form distorted BaP4 tetrahedra that share corners with two equivalent PBaTeP2 tetrahedra and corners with six equivalent PBaP3 trigonal pyramids. There are a spread of Ba–P bond distances ranging from 3.33–3.62 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a rectangular see-saw-like geometry to one Ba2+, two equivalent P1-, and one Te1+ atom. Both P–P bond lengths are 2.22 Å. The P–Te bond length is 2.57 Å. In the second P1- site, P1- is bonded to one Ba2+ and three P1- atoms to form PBaP3 trigonal pyramids that share corners with two equivalent PBaTeP2 tetrahedra, corners with three equivalent BaP4 tetrahedra, a cornercorner with one PBaP3 trigonal pyramid, and an edgeedge with one PBaP3 trigonal pyramid. There are one shorter (2.23 Å) and one longer (2.24 Å) P–P bond lengths. In the third P1- site, P1- is bonded to one Ba2+, two equivalent P1-, and one Te1+ atom to form PBaTeP2 tetrahedra that share corners with two equivalent BaP4 tetrahedra and corners with four equivalent PBaP3 trigonal pyramids. The P–Te bond length is 2.49 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one P1- atom. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one P1- atom.},

  doi          = {10.17188/1205550},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205550

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