Materials Data on Ca2CuB2(HO)12 by Materials Project

doi:10.17188/1288808

Title: Materials Data on Ca2CuB2(HO)12 by Materials Project

Dataset
Other Related Research

Abstract

Ca2CuB2(HO)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are six 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 0.97 Å. In the second 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 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom.more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-752783

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; Ca2CuB2(HO)12; B-Ca-Cu-H-O

OSTI Identifier:: 1288808

DOI:: https://doi.org/10.17188/1288808

Citation Formats


                    The Materials Project. Materials Data on Ca2CuB2(HO)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288808.

Copy to clipboard


                    The Materials Project. Materials Data on Ca2CuB2(HO)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288808

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca2CuB2(HO)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288808.  https://www.osti.gov/servlets/purl/1288808. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1288808,

  title        = {Materials Data on Ca2CuB2(HO)12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CuB2(HO)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are six 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 0.97 Å. In the second 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 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 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Cu2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom.},

  doi          = {10.17188/1288808},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1288808

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca3Al2(HO)12 by Materials Project

Dataset The Materials Project

Ca3Al2(OH)12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.55 Å) Ca–O bond lengths. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Al3+, and one H1+ atom.
Materials Data on Sr3Al2(HO)12 by Materials Project

Dataset The Materials Project

Sr3Al2(OH)12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.60 Å) and four longer (2.69 Å) Sr–O bond lengths. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.94 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Al3+, and one H1+ atom.
Materials Data on Sr3Fe2(HO)12 by Materials Project

Dataset The Materials Project

Sr3Fe2(OH)12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent H1+ and four equivalent O2- atoms to form distorted SrH4O4 hexagonal bipyramids that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Sr–H bond lengths are 2.56 Å. All Sr–O bond lengths are 2.46 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SrH4O4 hexagonal bipyramids. All Fe–O bond lengths are 1.83 Å. H1+ is bonded in a distorted single-bond geometry to one Sr2+ and onemore »« less
Materials Data on Ba3In2(HO)12 by Materials Project

Dataset The Materials Project

Ba3In2(OH)12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.80 Å) and four longer (2.86 Å) Ba–O bond lengths. In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.21 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one In3+, and one H1+ atom.
Materials Data on AlCu2Sb(HO)12 by Materials Project

Dataset The Materials Project

Cu2AlSb(HO)12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Cu2AlSb(HO)12 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with three CuO6 octahedra and edges with three AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with three CuO6 octahedra and edges with threemore »« less

Similar Records