MgSb2O4 crystallizes in the orthorhombic Pbcm space group. Mg(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Sb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 tetrahedra. In the second O site, O(2) is bonded in a distorted water-like geometry to two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Sb(1) atoms.
MgSb2O4 crystallizes in the orthorhombic Pbcm space group. Mg(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. The Mg(1)-O(3) bond length is 2.06 Å. There are two shorter (2.22 Å) and two longer (2.39 Å) Mg(1)-O(1) bond lengths. Sb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Sb(1)-O(2) bond length is 2.06 Å. The Sb(1)-O(3) bond length is 2.13 Å. There is one shorter (2.09 Å) and one longer (2.41 Å) Sb(1)-O(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 tetrahedra. In the second O site, O(2) is bonded in a distorted water-like geometry to two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Sb(1) atoms.