Zr6Cl14B crystallizes in the orthorhombic Cmce space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one B(1), one Cl(2), two equivalent Cl(4), and two equivalent Cl(5) atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Zr site, Zr(2) is bonded to one B(1), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. B(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Zr(2) atoms. In the second Cl site, Cl(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Zr(2) atoms. In the third Cl site, Cl(4) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the fourth Cl site, Cl(5) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the fifth Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Zr(2) atoms.
Zr6Cl14B crystallizes in the orthorhombic Cmce space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one B(1), one Cl(2), two equivalent Cl(4), and two equivalent Cl(5) atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. The Zr(1)-B(1) bond length is 2.30 Å. The Zr(1)-Cl(2) bond length is 2.87 Å. Both Zr(1)-Cl(4) bond lengths are 2.53 Å. Both Zr(1)-Cl(5) bond lengths are 2.53 Å. In the second Zr site, Zr(2) is bonded to one B(1), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. The Zr(2)-B(1) bond length is 2.35 Å. The Zr(2)-Cl(1) bond length is 2.51 Å. The Zr(2)-Cl(2) bond length is 2.63 Å. The Zr(2)-Cl(3) bond length is 2.65 Å. The Zr(2)-Cl(4) bond length is 2.53 Å. The Zr(2)-Cl(5) bond length is 2.54 Å. B(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Zr(2) atoms. In the second Cl site, Cl(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Zr(2) atoms. In the third Cl site, Cl(4) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the fourth Cl site, Cl(5) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the fifth Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Zr(2) atoms.