BaMo2(PO6)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MoO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mo(1) and one P(1) atom.
BaMo2(PO6)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Ba(1)-O(1) bond lengths are 2.87 Å. Both Ba(1)-O(2) bond lengths are 2.94 Å. Both Ba(1)-O(4) bond lengths are 2.93 Å. Both Ba(1)-O(5) bond lengths are 2.72 Å. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MoO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Mo(1)-O(1) bond length is 2.26 Å. The Mo(1)-O(2) bond length is 2.17 Å. The Mo(1)-O(3) bond length is 1.99 Å. The Mo(1)-O(4) bond length is 1.74 Å. The Mo(1)-O(5) bond length is 1.74 Å. The Mo(1)-O(6) bond length is 2.08 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mo(1) and one P(1) atom.