Ca5BC4Cl3 crystallizes in the orthorhombic Cmcm 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(2), and two equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded to one C(2), two equivalent C(1), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. In the third Ca site, Ca(3) 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. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom. In the second C site, C(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(3) and three equivalent Ca(2) 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(3) atoms.
Ca5BC4Cl3 crystallizes in the orthorhombic Cmcm 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(2), and two equivalent Cl(2) atoms. Both Ca(1)-B(1) bond lengths are 2.59 Å. All Ca(1)-C(2) bond lengths are 2.84 Å. Both Ca(1)-Cl(2) bond lengths are 2.87 Å. In the second Ca site, Ca(2) is bonded to one C(2), two equivalent C(1), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. The Ca(2)-C(2) bond length is 2.40 Å. Both Ca(2)-C(1) bond lengths are 2.54 Å. There are two shorter (2.87 Å) and one longer (2.98 Å) Ca(2)-Cl(1) bond length. In the third Ca site, Ca(3) 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 (2.77 Å) and one longer (2.86 Å) Ca(3)-C(1) bond length. Both Ca(3)-C(2) bond lengths are 2.51 Å. The Ca(3)-Cl(2) bond length is 2.82 Å. Both Ca(3)-Cl(1) bond lengths are 3.16 Å. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(2) atoms. Both B(1)-C(2) bond lengths are 1.45 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom. The C(1)-C(1) bond length is 1.26 Å. In the second C site, C(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(3) and three equivalent Ca(2) 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(3) atoms.