Materials Data on CoBP(HO3)2 by Materials Project

doi:10.17188/1667051

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

Dataset
Other Related Research

Abstract

CoBP(HO3)2 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.94–2.36 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one BO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.38 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.43 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are amore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1204338

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; CoBP(HO3)2; B-Co-H-O-P

OSTI Identifier:: 1667051

DOI:: https://doi.org/10.17188/1667051

Citation Formats


                    The Materials Project. Materials Data on CoBP(HO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1667051.

Copy to clipboard


                    The Materials Project. Materials Data on CoBP(HO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667051

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on CoBP(HO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667051.  https://www.osti.gov/servlets/purl/1667051. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1667051,

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

  author       = {The Materials Project},

  abstractNote = {CoBP(HO3)2 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.94–2.36 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one BO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.38 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.43 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of B–O bond distances ranging from 1.46–1.52 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 two equivalent CoO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom.},

  doi          = {10.17188/1667051},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1667051

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mg3(HO3)2 by Materials Project

Dataset The Materials Project

Mg3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.41 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.99 Å) Mg–O bond length. H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.98 Å) and one longer (1.69 Å) H–O bondmore »« less
Materials Data on ZrP2(HO3)2 by Materials Project

Dataset The Materials Project

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 Mg5(HO3)2 by Materials Project

Dataset The Materials Project

Mg5(HO3)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg5(HO3)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tiltmore »« less
Materials Data on Ho3(AlNi3)2 by Materials Project

Dataset The Materials Project

Ho3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.77 Å) and four longer (3.00 Å) Ho–Ni bond lengths. All Ho–Al bond lengths are 3.16 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Ho and six equivalent Ni atoms.
Materials Data on CaP(HO3)2 by Materials Project

Dataset The Materials Project

CaP(HO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the second H site, Hmore »« less

Similar Records