Materials Data on Ni3(BO3)2 by Materials Project

doi:10.17188/1193507

Title: Materials Data on Ni3(BO3)2 by Materials Project

Dataset
Other Related Research

Abstract

Ni3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom.

Publication Date:: Sat Jul 18 04:00:00 UTC 2020

Other Number(s):: mp-18806

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ni-O; Ni3(BO3)2; crystal structure

OSTI Identifier:: 1193507

DOI:: https://doi.org/10.17188/1193507

Citation Formats


                    Materials Data on Ni3(BO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193507.

Copy to clipboard


                    Materials Data on Ni3(BO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193507

Copy to clipboard


                    2020.  
"Materials Data on Ni3(BO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193507.  https://www.osti.gov/servlets/purl/1193507. Pub date:Sat Jul 18 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1193507,

  title        = {Materials Data on Ni3(BO3)2 by Materials Project},

  
  abstractNote = {Ni3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom.},

  doi          = {10.17188/1193507},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 04:00:00 UTC 2020},

  month        = {Sat Jul 18 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1193507

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ni3(PO4)2 by Materials Project

Dataset

Ni3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.97–2.49 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with three NiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the thirdmore »« less
Materials Data on Ni3(PbS)2 by Materials Project

Dataset

Ni3Pb2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Ni–Pb bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing PbNi6S2 hexagonal bipyramids. Both Pb–S bond lengthsmore »« less
Materials Data on Ni3(PbSe)2 by Materials Project

Dataset

Ni3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a 2-coordinate geometry to four Pb and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (2.93 Å) Ni–Pb bond lengths. Both Ni–Se bond lengths are 2.30 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent Se atoms to form corner-sharing PbNi6Se2 hexagonal bipyramids. Both Pb–Se bond lengthsmore »« less
Materials Data on Ni3(BiSe)2 by Materials Project

Dataset

Ni3Bi2Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent Se atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Ni–Bi bond lengths. Both Ni–Se bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent Se atoms. There are a spread of Ni–Bi bond distances ranging from 2.77–2.90 Å. Both Ni–Se bond lengths are 2.31 Å.more »« less
Materials Data on Ni3(P2O7)2 by Materials Project

Dataset

Ni3(P2O7)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and faces with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.11 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 pentagonal pyramid. There are a spread of Ni–O bondmore »« less

Similar Records