Ca2VO4Cl crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), four equivalent O(1), and two equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), four equivalent O(2), and two equivalent Cl(1) atoms. V(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one V(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one V(1) atom. Cl(1) is bonded in a see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms.
Ca2VO4Cl crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), four equivalent O(1), and two equivalent Cl(1) atoms. Both Ca(1)-O(2) bond lengths are 2.63 Å. There are two shorter (2.41 Å) and two longer (2.48 Å) Ca(1)-O(1) bond lengths. There is one shorter (2.83 Å) and one longer (2.95 Å) Ca(1)-Cl(1) bond length. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), four equivalent O(2), and two equivalent Cl(1) atoms. Both Ca(2)-O(1) bond lengths are 2.57 Å. There are two shorter (2.34 Å) and two longer (2.50 Å) Ca(2)-O(2) bond lengths. Both Ca(2)-Cl(1) bond lengths are 2.91 Å. V(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. Both V(1)-O(1) bond lengths are 1.72 Å. Both V(1)-O(2) bond lengths are 1.71 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one V(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one V(1) atom. Cl(1) is bonded in a see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms.