MgV2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one P(1) atom.
MgV2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. Both Mg(1)-O(3) bond lengths are 2.21 Å. Both Mg(1)-O(5) bond lengths are 2.28 Å. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. The V(1)-O(1) bond length is 1.99 Å. The V(1)-O(3) bond length is 2.15 Å. The V(1)-O(4) bond length is 2.00 Å. The V(1)-O(5) bond length is 2.09 Å. There is one shorter (1.72 Å) and one longer (1.92 Å) V(1)-O(2) bond length. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.57 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one P(1) atom.