Materials Data on Zr2(NiP)3 by Materials Project

doi:10.17188/1266310

Title: Materials Data on Zr2(NiP)3 by Materials Project

Dataset
Other Related Research

Abstract

Zr2Ni3P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form ZrP6 octahedra that share corners with nine NiP4 tetrahedra, edges with four equivalent ZrP6 octahedra, edges with four NiP4 tetrahedra, and a faceface with one NiP4 tetrahedra. There are a spread of Zr–P bond distances ranging from 2.62–2.73 Å. There are three inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are one shorter (2.26 Å) and three longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with five equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-541909

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; Zr2(NiP)3; Ni-P-Zr

OSTI Identifier:: 1266310

DOI:: https://doi.org/10.17188/1266310

Citation Formats


                    The Materials Project. Materials Data on Zr2(NiP)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266310.

Copy to clipboard


                    The Materials Project. Materials Data on Zr2(NiP)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266310

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Zr2(NiP)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266310.  https://www.osti.gov/servlets/purl/1266310. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1266310,

  title        = {Materials Data on Zr2(NiP)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2Ni3P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form ZrP6 octahedra that share corners with nine NiP4 tetrahedra, edges with four equivalent ZrP6 octahedra, edges with four NiP4 tetrahedra, and a faceface with one NiP4 tetrahedra. There are a spread of Zr–P bond distances ranging from 2.62–2.73 Å. There are three inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are one shorter (2.26 Å) and three longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with five equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent NiP4 tetrahedra, and a faceface with one ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Ni–P bond distances ranging from 2.20–2.27 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one ZrP6 octahedra, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.26–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zr2+ and two Ni+1.67+ atoms to form distorted edge-sharing PZr5Ni2 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Zr2+ and six Ni+1.67+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Zr2+ and four Ni+1.67+ atoms.},

  doi          = {10.17188/1266310},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1266310

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Zr2(V2Sb3)3 by Materials Project

Dataset The Materials Project

Zr2(V2Sb3)3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.05 Å) and four longer (3.10 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (2.94 Å) and four longer (2.95 Å) Zr–Sb bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixturemore »« less
Materials Data on Zr2(Ni7B2)3 by Materials Project

Dataset The Materials Project

Zr2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Zr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ZrNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded tomore »« less
Materials Data on Zr2(Co7B2)3 by Materials Project

Dataset The Materials Project

Zr2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Zr–Co bond lengths are 2.49 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to one Zr and three equivalent B atoms to form a mixture of corner and edge-sharing CoZrB3 tetrahedra. All Co–B bond lengths are 2.08 Å. In the third Co site,more »« less
Materials Data on Zr2(PO4)3 by Materials Project

Dataset The Materials Project

Zr2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.11 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent P sites. In the first P site, Pmore »« less
Materials Data on Zr2(PO4)3 by Materials Project

Dataset The Materials Project

Zr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bondedmore »« less

Similar Records