Materials Data on Ca(CuO)2 by Materials Project

doi:10.17188/1289448

Title: Materials Data on Ca(CuO)2 by Materials Project

Dataset
Other Related Research

Abstract

CaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.27 Å) and four longer (2.67 Å) Ca–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to three equivalent Ca2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids.

Publication Date:: 2020-07-23

Other Number(s):: mp-754501

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; Ca(CuO)2; Ca-Cu-O; crystal structure

OSTI Identifier:: 1289448

DOI:: https://doi.org/10.17188/1289448

Citation Formats


                    Materials Data on Ca(CuO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289448.

Copy to clipboard


                    Materials Data on Ca(CuO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289448

Copy to clipboard


                    2020.  
"Materials Data on Ca(CuO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289448.  https://www.osti.gov/servlets/purl/1289448. Pub date:Thu Jul 23 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1289448,

  title        = {Materials Data on Ca(CuO)2 by Materials Project},

  
  abstractNote = {CaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.27 Å) and four longer (2.67 Å) Ca–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to three equivalent Ca2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids.},

  doi          = {10.17188/1289448},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1289448

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Na(CuO)2 by Materials Project

Dataset

NaCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are two shorter (2.32 Å) and three longer (2.39 Å) Na–O bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) andmore »« less
Materials Data on Li(CuO)2 by Materials Project

Dataset

LiCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids,more »« less
Materials Data on Sr(CuO)2 by Materials Project

Dataset

SrCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.76 Å) Sr–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Sr2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OSr3Cu2 trigonal bipyramids.
Materials Data on Tl(CuO)2 by Materials Project

Dataset

Tl(CuO)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. Tl1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.48 Å. O2- is bonded in a 4-coordinate geometry to three Cu+1.50+ and one Tl1+ atom.
Materials Data on Ba(CuO)2 by Materials Project

Dataset

BaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.66 Å) and four longer (2.90 Å) Ba–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OBa3Cu2 trigonal bipyramids.

Similar Records