Materials Data on CaIrO3 by Materials Project

doi:10.17188/1349481

Title: Materials Data on CaIrO3 by Materials Project

Dataset
Other Related Research

Abstract

CaIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.80 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Ir4+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1016872

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; CaIrO3; Ca-Ir-O

OSTI Identifier:: 1349481

DOI:: https://doi.org/10.17188/1349481

Citation Formats


                    The Materials Project. Materials Data on CaIrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1349481.

Copy to clipboard


                    The Materials Project. Materials Data on CaIrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1349481

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaIrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1349481.  https://www.osti.gov/servlets/purl/1349481. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1349481,

  title        = {Materials Data on CaIrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.80 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Ir4+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1349481},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1349481

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaIrO3 by Materials Project

Dataset The Materials Project

CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. Ir4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharingmore »« less
Materials Data on CaIrO3 by Materials Project

Dataset The Materials Project

CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. Ir4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.34 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometrymore »« less
Materials Data on CaIrO3 by Materials Project

Dataset The Materials Project

CaIrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+more »« less
Materials Data on CaIrO3 by Materials Project

Dataset The Materials Project

CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.43 Å. Ir4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (1.90 Å) and four longer (2.31 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and four equivalent Ir4+ atoms to form OCaIr4 square pyramidsmore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records