NaNbO3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic P222_1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Na(3)O12 cuboctahedra, faces with two equivalent Na(4)O12 cuboctahedra, faces with four equivalent Na(2)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(2)O12 cuboctahedra, corners with eight equivalent Na(4)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with four equivalent Na(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(3)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with four equivalent Na(4)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. In the fourth Na site, Na(4) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(4)O12 cuboctahedra, corners with eight equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with four equivalent Na(3)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, and faces with two equivalent Na(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, and faces with two equivalent Na(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-12°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Nb(1) atoms. In the second O site, O(6) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Nb(2) atoms. In the third O site, O(7) is bonded in a distorted linear geometry to two equivalent Na(3), two equivalent Na(4), and two equivalent Nb(1) atoms. In the fourth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Na(3), two equivalent Na(4), and two equivalent Nb(2) atoms. In the fifth O site, O(1) is bonded in a distorted linear geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Nb(1), and one Nb(2) atom. In the sixth O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Nb(1), and one Nb(2) atom. In the seventh O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Nb(1), and one Nb(2) atom. In the eighth O site, O(4) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Nb(1), and one Nb(2) atom to form distorted corner-sharing ONa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 55-61°.
NaNbO3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic P222_1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Na(3)O12 cuboctahedra, faces with two equivalent Na(4)O12 cuboctahedra, faces with four equivalent Na(2)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. Both Na(1)-O(1) bond lengths are 2.86 Å. Both Na(1)-O(2) bond lengths are 2.93 Å. Both Na(1)-O(3) bond lengths are 2.75 Å. Both Na(1)-O(4) bond lengths are 2.82 Å. There is one shorter (2.83 Å) and one longer (2.86 Å) Na(1)-O(5) bond length. Both Na(1)-O(6) bond lengths are 2.85 Å. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(2)O12 cuboctahedra, corners with eight equivalent Na(4)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with four equivalent Na(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. Both Na(2)-O(1) bond lengths are 2.87 Å. Both Na(2)-O(2) bond lengths are 2.88 Å. Both Na(2)-O(3) bond lengths are 2.79 Å. Both Na(2)-O(4) bond lengths are 2.80 Å. Both Na(2)-O(5) bond lengths are 2.85 Å. There is one shorter (2.83 Å) and one longer (2.86 Å) Na(2)-O(6) bond length. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(3)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with four equivalent Na(4)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. Both Na(3)-O(1) bond lengths are 2.92 Å. Both Na(3)-O(2) bond lengths are 2.72 Å. Both Na(3)-O(3) bond lengths are 2.96 Å. Both Na(3)-O(4) bond lengths are 2.77 Å. There is one shorter (2.75 Å) and one longer (2.96 Å) Na(3)-O(7) bond length. Both Na(3)-O(8) bond lengths are 2.85 Å. In the fourth Na site, Na(4) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(4)O12 cuboctahedra, corners with eight equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with four equivalent Na(3)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. Both Na(4)-O(1) bond lengths are 2.81 Å. Both Na(4)-O(2) bond lengths are 2.82 Å. Both Na(4)-O(3) bond lengths are 2.86 Å. Both Na(4)-O(4) bond lengths are 2.86 Å. Both Na(4)-O(7) bond lengths are 2.85 Å. There is one shorter (2.75 Å) and one longer (2.95 Å) Na(4)-O(8) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, and faces with two equivalent Na(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Nb(1)-O(1) bond length is 1.90 Å. The Nb(1)-O(2) bond length is 2.11 Å. The Nb(1)-O(3) bond length is 1.92 Å. The Nb(1)-O(4) bond length is 2.13 Å. The Nb(1)-O(5) bond length is 2.00 Å. The Nb(1)-O(7) bond length is 2.00 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, and faces with two equivalent Na(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-12°. The Nb(2)-O(1) bond length is 2.11 Å. The Nb(2)-O(2) bond length is 1.93 Å. The Nb(2)-O(3) bond length is 2.11 Å. The Nb(2)-O(4) bond length is 1.92 Å. The Nb(2)-O(6) bond length is 2.01 Å. The Nb(2)-O(8) bond length is 2.01 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Nb(1) atoms. In the second O site, O(6) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Nb(2) atoms. In the third O site, O(7) is bonded in a distorted linear geometry to two equivalent Na(3), two equivalent Na(4), and two equivalent Nb(1) atoms. In the fourth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Na(3), two equivalent Na(4), and two equivalent Nb(2) atoms. In the fifth O site, O(1) is bonded in a distorted linear geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Nb(1), and one Nb(2) atom. In the sixth O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Nb(1), and one Nb(2) atom. In the seventh O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Nb(1), and one Nb(2) atom. In the eighth O site, O(4) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Nb(1), and one Nb(2) atom to form distorted corner-sharing ONa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 55-61°.