Materials Data on CuP2(HO3)2 by Materials Project

doi:10.17188/1287156

Title: Materials Data on CuP2(HO3)2 by Materials Project

Dataset
Other Related Research

Abstract

CuP2(HO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to twomore »« less

Publication Date:: Thu Apr 30 04:00:00 UTC 2020

Other Number(s):: mp-720380

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; Cu-H-O-P; CuP2(HO3)2; crystal structure

OSTI Identifier:: 1287156

DOI:: https://doi.org/10.17188/1287156

Citation Formats


                    Materials Data on CuP2(HO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287156.

Copy to clipboard


                    Materials Data on CuP2(HO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287156

Copy to clipboard


                    2020.  
"Materials Data on CuP2(HO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287156.  https://www.osti.gov/servlets/purl/1287156. Pub date:Thu Apr 30 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1287156,

  title        = {Materials Data on CuP2(HO3)2 by Materials Project},

  
  abstractNote = {CuP2(HO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1287156},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 04:00:00 UTC 2020},

  month        = {Thu Apr 30 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1287156

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CuP2(H2O3)2 by Materials Project

Dataset

CuP2(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H andmore »« less
Materials Data on Ba(CuP2)2 by Materials Project

Dataset

Ba(CuP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P1- atoms. There are four shorter (3.24 Å) and four longer (3.36 Å) Ba–P bond lengths. Cu1+ is bonded to four equivalent P1- atoms to form edge-sharing CuP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and two equivalent P1- atoms. There are one shorter (2.19 Å) and one longer (2.34 Å) P–P bond lengths.
Materials Data on Ca3Zn2(CuP2)2 by Materials Project

Dataset

Ca3Zn2(CuP2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.94 Å) and three longer (3.05 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded to six equivalent P3-more »« less
Materials Data on Eu3Zn2(CuP2)2 by Materials Project

Dataset

Eu3Zn2(CuP2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing EuP6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Eu–P bond lengths are 3.12 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and amore »« less
Materials Data on CuP2 by Materials Project

Dataset

CuP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four P1- atoms to form distorted CuP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra, corners with seven equivalent PCuP3 tetrahedra, corners with two equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.27–2.48 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Cu2+ and two equivalent P1- atoms to form distorted PCu3P2 trigonal bipyramids that share corners with two equivalent CuP4more »« less

Similar Records