Materials Data on CaCoO3 by Materials Project

doi:10.17188/1319089

Title: Materials Data on CaCoO3 by Materials Project

Dataset
Other Related Research

Abstract

CaCoO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CaCoO3 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with four equivalent CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are one shorter (2.16 Å) and four longer (2.26 Å) Ca–O bond lengths. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.61–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Co4+ atom to form a mixture of edge and corner-sharing OCa4Co square pyramids. In the second O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the third O2- site, O2- is bonded to one Ca2+ and four equivalent Co4+ atoms to form OCaCo4 square pyramids that sharemore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mvc-14243

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; CaCoO3; Ca-Co-O

OSTI Identifier:: 1319089

DOI:: https://doi.org/10.17188/1319089

Citation Formats


                    The Materials Project. Materials Data on CaCoO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319089.

Copy to clipboard


                    The Materials Project. Materials Data on CaCoO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319089

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaCoO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319089.  https://www.osti.gov/servlets/purl/1319089. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1319089,

  title        = {Materials Data on CaCoO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCoO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CaCoO3 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with four equivalent CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are one shorter (2.16 Å) and four longer (2.26 Å) Ca–O bond lengths. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.61–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Co4+ atom to form a mixture of edge and corner-sharing OCa4Co square pyramids. In the second O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the third O2- site, O2- is bonded to one Ca2+ and four equivalent Co4+ atoms to form OCaCo4 square pyramids that share corners with four equivalent OCaCo4 square pyramids and edges with eight OCa4Co square pyramids.},

  doi          = {10.17188/1319089},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1319089

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaCoO3 by Materials Project

Dataset The Materials Project

CaCoO3 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 CoO6 octahedra. All Ca–O bond lengths are 2.66 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.88 Å. O2- ismore »« less
Materials Data on CaCoO3 by Materials Project

Dataset The Materials Project

CaCoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.34–2.60 Å. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Co4+ atoms. Inmore »« 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
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less

Similar Records