Materials Data on NiP4 by Materials Project

doi:10.17188/1299647

Title: Materials Data on NiP4 by Materials Project

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Abstract

NiP4 is Sylvanite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNiP3 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.43 Å. In the second Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNiP3 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the third Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNi2P2 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the fourth Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNi2P2 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.37 Å. There are sixteen inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-770274

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; NiP4; Ni-P

OSTI Identifier:: 1299647

DOI:: https://doi.org/10.17188/1299647

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                    The Materials Project. Materials Data on NiP4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299647.

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                    The Materials Project. Materials Data on NiP4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299647

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                    The Materials Project. 2020.  
"Materials Data on NiP4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299647.  https://www.osti.gov/servlets/purl/1299647. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1299647,

  title        = {Materials Data on NiP4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiP4 is Sylvanite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNiP3 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.43 Å. In the second Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNiP3 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the third Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNi2P2 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the fourth Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNi2P2 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.37 Å. There are sixteen inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. Both P–P bond lengths are 2.24 Å. In the second P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with eight PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of P–P bond distances ranging from 2.23–2.26 Å. In the third P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are one shorter (2.22 Å) and one longer (2.30 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNiP3 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are one shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eight PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are one shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the sixth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one Ni2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.23–2.30 Å. In the seventh P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. The P–P bond length is 2.24 Å. In the eighth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with ten PNiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. The P–P bond length is 2.24 Å. In the ninth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with eight PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–74°. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the tenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNiP3 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. The P–P bond length is 2.24 Å. In the eleventh P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. In the twelfth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. In the thirteenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eight PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the fourteenth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one Ni2+ and three P+0.50- atoms. The P–P bond length is 2.26 Å. In the fifteenth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with ten PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. In the sixteenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°.},

  doi          = {10.17188/1299647},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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