Materials Data on Hf2(NiP)3 by Materials Project

doi:10.17188/1711211

Title: Materials Data on Hf2(NiP)3 by Materials Project

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Abstract

Hf2(NiP)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.74–3.02 Å. There are a spread of Hf–P bond distances ranging from 2.59–2.72 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.90–3.24 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four P atoms to form distorted NiHf5P4 tetrahedra that share corners with eight equivalent PHf5Ni2 pentagonal bipyramids, edges with two equivalent PHf5Ni2 pentagonal bipyramids, and faces with four equivalent NiHf5P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.26 Å. In the third Nimore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1200507

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; Hf2(NiP)3; Hf-Ni-P

OSTI Identifier:: 1711211

DOI:: https://doi.org/10.17188/1711211

Citation Formats


                    The Materials Project. Materials Data on Hf2(NiP)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711211.

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                    The Materials Project. Materials Data on Hf2(NiP)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711211

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                    The Materials Project. 2020.  
"Materials Data on Hf2(NiP)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711211.  https://www.osti.gov/servlets/purl/1711211. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1711211,

  title        = {Materials Data on Hf2(NiP)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf2(NiP)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.74–3.02 Å. There are a spread of Hf–P bond distances ranging from 2.59–2.72 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.90–3.24 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four P atoms to form distorted NiHf5P4 tetrahedra that share corners with eight equivalent PHf5Ni2 pentagonal bipyramids, edges with two equivalent PHf5Ni2 pentagonal bipyramids, and faces with four equivalent NiHf5P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.26 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Ni atoms. In the second P site, P is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third P site, P is bonded to five Hf and two Ni atoms to form distorted PHf5Ni2 pentagonal bipyramids that share corners with eight equivalent NiHf5P4 tetrahedra, edges with four equivalent PHf5Ni2 pentagonal bipyramids, and edges with two equivalent NiHf5P4 tetrahedra.},

  doi          = {10.17188/1711211},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711211

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