Materials Data on Ca9B2(CCl2)4 by Materials Project
Ca9B2(CCl2)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent C4- and four Cl1- atoms. All Ca–C bond lengths are 2.88 Å. There are two shorter (2.85 Å) and two longer (3.45 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two equivalent C4- and six Cl1- atoms. Both Ca–C bond lengths are 2.68 Å. There are a spread of Ca–Cl bond distances ranging from 2.77–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. There are one shorter (2.48 Å) and one longer (2.54 Å) Ca–C bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–3.01 Å. In the fourth Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 9–92°. Both Ca–C bond lengths are 2.51 Å. There are a spread of Ca–Cl bond distances ranging from 2.73–3.07 Å. B3+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. C4- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to six Ca2+ atoms. In the third Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.