Ba2NbMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Nb(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Mn(1) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Nb(1), and one Mn(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4MnNb octahedra. The corner-sharing octahedral tilt angles range from 2-66°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Nb(1), and one Mn(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4MnNb octahedra. The corner-sharing octahedral tilt angles range from 2-66°. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Mn(1) atom.
Ba2NbMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. There is one shorter (2.83 Å) and one longer (2.98 Å) Ba(1)-O(1) bond length. There is one shorter (2.87 Å) and one longer (3.01 Å) Ba(1)-O(2) bond length. There is one shorter (2.85 Å) and one longer (2.95 Å) Ba(1)-O(3) bond length. There is one shorter (2.83 Å) and one longer (2.94 Å) Ba(1)-O(4) bond length. There are a spread of Ba(1)-O(5) bond distances ranging from 2.91-3.00 Å. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. The Nb(1)-O(1) bond length is 1.95 Å. The Nb(1)-O(2) bond length is 2.10 Å. The Nb(1)-O(3) bond length is 2.15 Å. The Nb(1)-O(4) bond length is 1.95 Å. Both Nb(1)-O(5) bond lengths are 2.04 Å. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. The Mn(1)-O(1) bond length is 2.23 Å. The Mn(1)-O(2) bond length is 1.98 Å. The Mn(1)-O(3) bond length is 2.00 Å. The Mn(1)-O(4) bond length is 2.33 Å. Both Mn(1)-O(5) bond lengths are 2.00 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Nb(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Mn(1) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Nb(1), and one Mn(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4MnNb octahedra. The corner-sharing octahedral tilt angles range from 2-66°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Nb(1), and one Mn(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4MnNb octahedra. The corner-sharing octahedral tilt angles range from 2-66°. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Mn(1) atom.