Materials Data on CaC2 by Materials Project

doi:10.17188/1200245

Title: Materials Data on CaC2 by Materials Project

Dataset
Other Related Research

Abstract

CaC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.57 Å) and eight longer (2.82 Å) Ca–C bond lengths. C1- is bonded in a 2-coordinate geometry to five equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å.

Publication Date:: 2020-07-14

Other Number(s):: mp-2482

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; C-Ca; CaC2; crystal structure

OSTI Identifier:: 1200245

DOI:: https://doi.org/10.17188/1200245

Citation Formats


                    Materials Data on CaC2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200245.

Copy to clipboard


                    Materials Data on CaC2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200245

Copy to clipboard


                    2020.  
"Materials Data on CaC2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200245.  https://www.osti.gov/servlets/purl/1200245. Pub date:Tue Jul 14 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1200245,

  title        = {Materials Data on CaC2 by Materials Project},

  
  abstractNote = {CaC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.57 Å) and eight longer (2.82 Å) Ca–C bond lengths. C1- is bonded in a 2-coordinate geometry to five equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å.},

  doi          = {10.17188/1200245},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1200245

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaC2 by Materials Project

Dataset

CaC2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent C1- atoms to form CaC8 hexagonal bipyramids that share corners with eight equivalent CCa4C trigonal bipyramids and edges with twelve equivalent CaC8 hexagonal bipyramids. There are two shorter (2.59 Å) and six longer (2.84 Å) Ca–C bond lengths. C1- is bonded to four equivalent Ca2+ and one C1- atom to form distorted CCa4C trigonal bipyramids that share corners with four equivalent CaC8 hexagonal bipyramids, corners with sixteen equivalent CCa4C trigonal bipyramids, and edges with six equivalent CCa4C trigonal bipyramids. The C–C bondmore » length is 1.27 Å.« less
Materials Data on CaC2 by Materials Project

Dataset

CaC2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent C1- atoms to form a mixture of distorted edge and face-sharing CaC12 cuboctahedra. All Ca–C bond lengths are 2.64 Å. C1- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent C1- atoms. All C–C bond lengths are 1.60 Å.
Materials Data on CaC2 by Materials Project

Dataset

CaC2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine C1- atoms. There are a spread of Ca–C bond distances ranging from 2.57–2.95 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. In the second C1- site, C1- is bonded in a 4-coordinate geometry to five equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å.
Materials Data on CaC2 by Materials Project

Dataset

CaC2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven C1- atoms. There are a spread of Ca–C bond distances ranging from 2.55–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven C1- atoms. There are a spread of Ca–C bond distances ranging from 2.54–2.84 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded in a 4-coordinate geometry to three Ca2+ and one C1- atom. Themore »« less
Materials Data on CaC2 by Materials Project

Dataset

CaC2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent C1- atoms to form CaC6 octahedra that share corners with eight equivalent CaC6 octahedra, corners with six equivalent CCa3C tetrahedra, and edges with two equivalent CaC6 octahedra. The corner-sharing octahedral tilt angles are 75°. All Ca–C bond lengths are 2.62 Å. C1- is bonded to three equivalent Ca2+ and one C1- atom to form CCa3C tetrahedra that share corners with three equivalent CaC6 octahedra, corners with thirteen equivalent CCa3C tetrahedra, and an edgeedge with one CCa3C tetrahedra. Themore »« less

Similar Records