Materials Data on ZrP2 by Materials Project

doi:10.17188/1191070

Title: Materials Data on ZrP2 by Materials Project

Dataset
Other Related Research

Abstract

ZrPP is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.82 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four P2- atoms. There are two shorter (2.38 Å) and two longer (2.76 Å) P–P bond lengths. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five equivalent Zr4+ and two equivalent P2- atoms.

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-1523

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; P-Zr; ZrP2; crystal structure

OSTI Identifier:: 1191070

DOI:: https://doi.org/10.17188/1191070

Citation Formats


                    Materials Data on ZrP2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191070.

Copy to clipboard


                    Materials Data on ZrP2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191070

Copy to clipboard


                    2020.  
"Materials Data on ZrP2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191070.  https://www.osti.gov/servlets/purl/1191070. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1191070,

  title        = {Materials Data on ZrP2 by Materials Project},

  
  abstractNote = {ZrPP is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.82 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four P2- atoms. There are two shorter (2.38 Å) and two longer (2.76 Å) P–P bond lengths. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five equivalent Zr4+ and two equivalent P2- atoms.},

  doi          = {10.17188/1191070},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1191070

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on ZrP2(HO4)2 by Materials Project

Dataset

Zr(HPO4)2 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore »« less
Materials Data on ZrP2(HO3)2 by Materials Project

Dataset

Zr(HPO3)2. crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr(HPO3)2. sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All Zr–O bond lengths are 2.10 Å. P5+ is bonded to one H and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H is bondedmore »« less
Materials Data on ZrP2(HO3)2 by Materials Project

Dataset

Zr(HPO3)2. crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr(HPO3)2. sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All Zr–O bond lengths are 2.10 Å. P5+ is bonded to one H and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 19°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H is bondedmore »« less
Materials Data on ZrP2(H3O5)2 by Materials Project

Dataset

Zr(HPO4)2(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one Zr(HPO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(HPO4)2 sheet, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.18 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 four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range frommore »« less
Materials Data on Be by Materials Project

Dataset

Be is beta Np structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Be is bonded in a 11-coordinate geometry to eleven equivalent Be atoms. There are a spread of Be–Be bond distances ranging from 2.14–2.28 Å.

Similar Records