Materials Data on Ba(Ni5P3)2 by Materials Project

doi:10.17188/1190883

Title: Materials Data on Ba(Ni5P3)2 by Materials Project

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Abstract

Ba(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve P3- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.70 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.31–2.47 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Ni–P bond lengths. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.27 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-14765

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(Ni5P3)2; Ba-Ni-P

OSTI Identifier:: 1190883

DOI:: https://doi.org/10.17188/1190883

Citation Formats


                    The Materials Project. Materials Data on Ba(Ni5P3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190883.

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                    The Materials Project. Materials Data on Ba(Ni5P3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190883

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                    The Materials Project. 2020.  
"Materials Data on Ba(Ni5P3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190883.  https://www.osti.gov/servlets/purl/1190883. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1190883,

  title        = {Materials Data on Ba(Ni5P3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve P3- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.70 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.31–2.47 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Ni–P bond lengths. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.27 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Ba2+ and eight Ni+1.60+ atoms.},

  doi          = {10.17188/1190883},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1190883

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