Materials Data on Ni5Ge2P3 by Materials Project

doi:10.17188/1281446

Title: Materials Data on Ni5Ge2P3 by Materials Project

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Abstract

Ni5Ge2P3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight germanium molecules and two Ni5GeP3 sheets oriented in the (0, 0, 1) direction. In each Ni5GeP3 sheet, there are five inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to six P3- atoms to form a mixture of face, edge, and corner-sharing NiP6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ni–P bond distances ranging from 2.28–2.42 Å. In the third Ni1+ site, Ni1+ is bonded in a bent 150 degrees geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.36 Å) Ni–P bond lengths. In the fourth Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to one Ge2+ and four P3- atoms. The Ni–Ge bond length is 2.36 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.40 Å. In the fifth Ni1+ site, Ni1+ is bonded in a 3-coordinate geometry to three P3-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-662818

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; Ni5Ge2P3; Ge-Ni-P

OSTI Identifier:: 1281446

DOI:: https://doi.org/10.17188/1281446

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                    The Materials Project. Materials Data on Ni5Ge2P3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281446.

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                    The Materials Project. Materials Data on Ni5Ge2P3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281446

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                    The Materials Project. 2020.  
"Materials Data on Ni5Ge2P3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281446.  https://www.osti.gov/servlets/purl/1281446. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1281446,

  title        = {Materials Data on Ni5Ge2P3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni5Ge2P3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight germanium molecules and two Ni5GeP3 sheets oriented in the (0, 0, 1) direction. In each Ni5GeP3 sheet, there are five inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to six P3- atoms to form a mixture of face, edge, and corner-sharing NiP6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ni–P bond distances ranging from 2.28–2.42 Å. In the third Ni1+ site, Ni1+ is bonded in a bent 150 degrees geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.36 Å) Ni–P bond lengths. In the fourth Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to one Ge2+ and four P3- atoms. The Ni–Ge bond length is 2.36 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.40 Å. In the fifth Ni1+ site, Ni1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. Ge2+ is bonded in a 3-coordinate geometry to one Ni1+ atom. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the third P3- site, P3- is bonded in a 5-coordinate geometry to five Ni1+ atoms.},

  doi          = {10.17188/1281446},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281446

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