Materials Data on Ca5BC4Cl3 by Materials Project
Ca5BC4Cl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent C+2.50- and two equivalent Cl1- atoms. All Ca–C bond lengths are 2.84 Å. Both Ca–Cl bond lengths are 2.87 Å. In the second Ca2+ site, Ca2+ is bonded to three C+2.50- and three equivalent Cl1- atoms to form distorted edge-sharing CaC3Cl3 octahedra. There are one shorter (2.40 Å) and two longer (2.54 Å) Ca–C bond lengths. There are two shorter (2.87 Å) and one longer (2.98 Å) Ca–Cl bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four C+2.50- and three Cl1- atoms. There are a spread of Ca–C bond distances ranging from 2.51–2.86 Å. There are one shorter (2.82 Å) and two longer (3.16 Å) Ca–Cl bond lengths. B3+ is bonded in a linear geometry to two equivalent C+2.50- atoms. Both B–C bond lengths are 1.45 Å. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 5-coordinate geometry to four Ca2+ and one C+2.50- atom. The C–C bond length is 1.26 Å. In the second C+2.50- site, C+2.50- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ca2+ atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms.