Materials Data on CaC2 by Materials Project

doi:10.17188/1326267

Title: Materials Data on CaC2 by Materials Project

Dataset
Other Related Research

Abstract

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 bond length is 1.27 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1009653

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; CaC2; C-Ca

OSTI Identifier:: 1326267

DOI:: https://doi.org/10.17188/1326267

Citation Formats


                    The Materials Project. Materials Data on CaC2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1326267.

Copy to clipboard


                    The Materials Project. Materials Data on CaC2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1326267

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaC2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1326267.  https://www.osti.gov/servlets/purl/1326267. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1326267,

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

  author       = {The Materials Project},

  abstractNote = {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 bond length is 1.27 Å.},

  doi          = {10.17188/1326267},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1326267

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 The Materials Project

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.
Materials Data on CaC2 by Materials Project

Dataset The Materials Project

CaC2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent C1- atoms to form distorted edge-sharing CaC8 hexagonal bipyramids. There are a spread of Ca–C bond distances ranging from 2.57–2.83 Å. 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.
Materials Data on CaC2(SN)2 by Materials Project

Dataset The Materials Project

Ca(NCS)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. All Ca–N bond lengths are 2.54 Å. There are two shorter (3.08 Å) and two longer (3.26 Å) Ca–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometrymore »« less
Materials Data on CaC2 by Materials Project

Dataset The Materials Project

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
Materials Data on CaC2 by Materials Project

Dataset The Materials Project

CaC2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent C1- atoms to form distorted edge-sharing CaC6 octahedra. All Ca–C bond lengths are 2.48 Å. C1- is bonded in a distorted hexagonal planar geometry to three equivalent Ca2+ and three equivalent C1- atoms. All C–C bond lengths are 1.57 Å.

Similar Records