NaLiNb4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. Nb(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Nb(1) atoms.
NaLiNb4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Both Na(1)-O(3) bond lengths are 2.64 Å. All Na(1)-O(1) bond lengths are 2.46 Å. There are two shorter (2.67 Å) and two longer (2.88 Å) Na(1)-O(4) bond lengths. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. Both Li(1)-O(2) bond lengths are 2.18 Å. Both Li(1)-O(5) bond lengths are 2.21 Å. Nb(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. The Nb(1)-O(2) bond length is 2.01 Å. The Nb(1)-O(3) bond length is 2.02 Å. The Nb(1)-O(4) bond length is 2.02 Å. The Nb(1)-O(5) bond length is 2.00 Å. There is one shorter (1.94 Å) and one longer (2.06 Å) Nb(1)-O(1) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Nb(1) atoms.