Ca5BC4Cl3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent C(1), and two equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent C(1), two equivalent C(2), one Cl(2), and two equivalent Cl(1) atoms. In the third Ca site, Ca(3) is bonded to one C(1), two equivalent C(2), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one B(1) atom. In the second C site, C(2) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(2) and three equivalent Ca(3) atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms.
Ca5BC4Cl3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent C(1), and two equivalent Cl(2) atoms. Both Ca(1)-B(1) bond lengths are 2.58 Å. There are two shorter (2.81 Å) and two longer (2.86 Å) Ca(1)-C(1) bond lengths. Both Ca(1)-Cl(2) bond lengths are 2.87 Å. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent C(1), two equivalent C(2), one Cl(2), and two equivalent Cl(1) atoms. There is one shorter (2.49 Å) and one longer (2.51 Å) Ca(2)-C(1) bond length. There is one shorter (2.73 Å) and one longer (2.91 Å) Ca(2)-C(2) bond length. The Ca(2)-Cl(2) bond length is 2.83 Å. There is one shorter (3.15 Å) and one longer (3.19 Å) Ca(2)-Cl(1) bond length. In the third Ca site, Ca(3) is bonded to one C(1), two equivalent C(2), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. The Ca(3)-C(1) bond length is 2.40 Å. There is one shorter (2.51 Å) and one longer (2.62 Å) Ca(3)-C(2) bond length. There are a spread of Ca(3)-Cl(1) bond distances ranging from 2.82-3.00 Å. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(1) atoms. Both B(1)-C(1) bond lengths are 1.45 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one B(1) atom. In the second C site, C(2) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(2) atom. The C(2)-C(2) bond length is 1.25 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(2) and three equivalent Ca(3) atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms.