Ba2MgZrTiO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Zr(1), and one Ti(1) atom to form distorted OBa4ZrTi octahedra that share corners with six equivalent O(1)Ba4ZrTi octahedra, corners with eight equivalent O(2)Ba2MgZrTi trigonal bipyramids, edges with four equivalent O(1)Ba4ZrTi octahedra, and edges with eight equivalent O(2)Ba2MgZrTi trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-26°. In the second O site, O(2) is bonded to two equivalent Ba(1), one Mg(1), one Zr(1), and one Ti(1) atom to form distorted OBa2MgZrTi trigonal bipyramids that share corners with four equivalent O(1)Ba4ZrTi octahedra, corners with three equivalent O(2)Ba2MgZrTi trigonal bipyramids, edges with four equivalent O(1)Ba4ZrTi octahedra, edges with three equivalent O(2)Ba2MgZrTi trigonal bipyramids, and faces with two equivalent O(2)Ba2MgZrTi trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-52°.
Ba2MgZrTiO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. The Ba(1)-Mg(1) bond length is 2.90 Å. There are two shorter (3.00 Å) and two longer (3.01 Å) Ba(1)-O(1) bond lengths. All Ba(1)-O(2) bond lengths are 2.84 Å. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(2) atoms. All Mg(1)-O(2) bond lengths are 2.01 Å. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Both Zr(1)-O(1) bond lengths are 2.22 Å. All Zr(1)-O(2) bond lengths are 2.13 Å. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Both Ti(1)-O(1) bond lengths are 2.50 Å. All Ti(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Zr(1), and one Ti(1) atom to form distorted OBa4ZrTi octahedra that share corners with six equivalent O(1)Ba4ZrTi octahedra, corners with eight equivalent O(2)Ba2MgZrTi trigonal bipyramids, edges with four equivalent O(1)Ba4ZrTi octahedra, and edges with eight equivalent O(2)Ba2MgZrTi trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-26°. In the second O site, O(2) is bonded to two equivalent Ba(1), one Mg(1), one Zr(1), and one Ti(1) atom to form distorted OBa2MgZrTi trigonal bipyramids that share corners with four equivalent O(1)Ba4ZrTi octahedra, corners with three equivalent O(2)Ba2MgZrTi trigonal bipyramids, edges with four equivalent O(1)Ba4ZrTi octahedra, edges with three equivalent O(2)Ba2MgZrTi trigonal bipyramids, and faces with two equivalent O(2)Ba2MgZrTi trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-52°.