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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.
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.
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.
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. The C–C bond length is 1.26 Å. In the second C1- site, C1- is bonded in a 4-coordinate geometry to three Ca2+ and one C1- atom. In the third C1- site, C1- is bonded in a 5-coordinate geometry to four Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. In the fourth C1- site, C1- is bonded in a 5-coordinate geometry to four Ca2+ and one C1- atom.
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. The corner-sharing octahedra tilt angles range from 64–65°. The C–C bond length is 1.26 Å.
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.
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.
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.
CaC2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten C1- atoms. There are a spread of Ca–C bond distances ranging from 2.64–2.67 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a 8-coordinate geometry to six equivalent Ca2+ and two equivalent C1- atoms. Both C–C bond lengths are 1.55 Å. In the second C1- site, C1- is bonded in a 3-coordinate geometry to four equivalent Ca2+ and three C1- atoms. The C–C bond length is 1.46 Å.
CaC2(NO)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both Ca–N bond lengths are 2.47 Å. There are a spread of Ca–O bond distances ranging from 2.40–2.94 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent C4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one C4+ atom.
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 geometry to two equivalent Ca2+ and one C4+ atom.
CaC2(BiO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BiO sheets oriented in the (0, 0, 1) direction and two CaC2 sheets oriented in the (0, 0, 1) direction. In each BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.33 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In each CaC2 sheet, Ca2+ is bonded to eight equivalent C2- atoms to form a mixture of edge and face-sharing CaC8 hexagonal bipyramids. All Ca–C bond lengths are 2.74 Å. C2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one C2- atom. The C–C bond length is 1.29 Å.