Materials Data on Ni4(PO4)3 by Materials Project

doi:10.17188/1263819

Title: Materials Data on Ni4(PO4)3 by Materials Project

Dataset
Other Related Research

Abstract

Ni4(PO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.02 Å) and two longer (2.10 Å) Ni–O bond lengths. In the second Ni+2.25+ site, Ni+2.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-540302

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; Ni4(PO4)3; Ni-O-P

OSTI Identifier:: 1263819

DOI:: https://doi.org/10.17188/1263819

Citation Formats


                    The Materials Project. Materials Data on Ni4(PO4)3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1263819.

Copy to clipboard


                    The Materials Project. Materials Data on Ni4(PO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263819

Copy to clipboard


                    The Materials Project. 2017.  
"Materials Data on Ni4(PO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263819.  https://www.osti.gov/servlets/purl/1263819. Pub date:Tue Jul 18 00:00:00 EDT 2017

Copy to clipboard


                    
@article{osti_1263819,

  title        = {Materials Data on Ni4(PO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni4(PO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.02 Å) and two longer (2.10 Å) Ni–O bond lengths. In the second Ni+2.25+ site, Ni+2.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.25+ and one P5+ atom.},

  doi          = {10.17188/1263819},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1263819

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Ni4(PO4)3 (SG:58) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Ni4(PO4)3 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Ni4(PO4)3 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Ni4(Bi4I)3 by Materials Project

Dataset The Materials Project

Ni4(Bi4I)3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ni4(Bi4I)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. Both Ni–Ni bond lengths are 2.56 Å. There are a spread of Ni–Bi bond distances ranging from 2.73–2.83 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. There are a spread of Ni–Bi bond distances ranging frommore »« less
Materials Data on Ni4(GeAs3)3 by Materials Project

Dataset The Materials Project

Ni4Ge2As9Ge crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two germanium molecules and one Ni4Ge2As9 framework. In the Ni4Ge2As9 framework, there are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a square co-planar geometry to four As+2.11- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) Ni–As bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded to five As+2.11- atoms to form corner-sharing NiAs5 square pyramids. There are three shorter (2.37 Å) and two longer (2.38 Å) Ni–As bond lengths. There are two inequivalent Ge4+more »« less

Similar Records