Nb3MnO6 crystallizes in the orthorhombic Immm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-79°. Mn(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nb(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMn2Nb2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nb(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMn2Nb2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nb(1), two equivalent Nb(2), and one Mn(1) atom.
Nb3MnO6 crystallizes in the orthorhombic Immm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. All Nb(1)-O(3) bond lengths are 2.04 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-79°. The Nb(2)-O(1) bond length is 2.15 Å. The Nb(2)-O(2) bond length is 2.06 Å. There are two shorter (2.05 Å) and two longer (2.18 Å) Nb(2)-O(3) bond lengths. Mn(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both Mn(1)-O(1) bond lengths are 2.25 Å. Both Mn(1)-O(2) bond lengths are 2.25 Å. All Mn(1)-O(3) bond lengths are 2.59 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nb(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMn2Nb2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nb(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMn2Nb2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nb(1), two equivalent Nb(2), and one Mn(1) atom.