Ba2MgZrTiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(1), one O(2), and two equivalent O(1) atoms. Zr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Zr(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Zr(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Zr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Zr(1), and one Ti(1) atom.
Ba2MgZrTiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. The Ba(1)-Mg(1) bond length is 2.84 Å. The Ba(1)-O(2) bond length is 2.50 Å. Both Ba(1)-O(1) bond lengths are 2.50 Å. Both Ba(1)-O(4) bond lengths are 3.15 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ba(1)-O(3) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. The Ba(2)-O(4) bond length is 3.03 Å. Both Ba(2)-O(2) bond lengths are 2.97 Å. Both Ba(2)-O(3) bond lengths are 3.02 Å. All Ba(2)-O(1) bond lengths are 2.97 Å. Mg(1) is bonded in a 3-coordinate geometry to one Ba(1), one O(2), and two equivalent O(1) atoms. The Mg(1)-O(2) bond length is 1.92 Å. Both Mg(1)-O(1) bond lengths are 1.92 Å. Zr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. The Zr(1)-O(2) bond length is 2.43 Å. The Zr(1)-O(4) bond length is 2.04 Å. Both Zr(1)-O(1) bond lengths are 2.45 Å. Both Zr(1)-O(3) bond lengths are 2.04 Å. Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. The Ti(1)-O(2) bond length is 2.36 Å. The Ti(1)-O(4) bond length is 2.03 Å. Both Ti(1)-O(1) bond lengths are 2.35 Å. Both Ti(1)-O(3) bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Zr(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Zr(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Zr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Zr(1), and one Ti(1) atom.