CaSO4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(1) and one S(1) atom.
CaSO4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. The Ca(1)-O(1) bond length is 2.33 Å. The Ca(1)-O(3) bond length is 2.49 Å. There are two shorter (2.50 Å) and two longer (2.58 Å) Ca(1)-O(2) bond lengths. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(3) bond length is 1.49 Å. Both S(1)-O(2) bond lengths are 1.50 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(1) and one S(1) atom.