Materials Data on Ca5BC4Cl3 by Materials Project

Abstract

Ca5BC4Cl3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c 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. There are two shorter (2.81 Å) and two longer (2.86 Å) Ca–C bond lengths. Both Ca–Cl bond lengths are 2.87 Å. In the second 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 2.49–2.91 Å. There are a spread of Ca–Cl bond distances ranging from 2.83–3.19 Å. In the third Ca2+ site, Ca2+ is bonded to three C+2.50- and three equivalent Cl1- atoms to form distorted edge-sharing CaC3Cl3 octahedra. There are a spread of Ca–C bond distances ranging from 2.40–2.62 Å. There are a spread of Ca–Cl bond distances ranging from 2.82–3.00 Å. 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 1-coordinate geometry to five Ca2+ and one B3+ atom. In the second 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 1.25 Å. 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.