CsNbO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), and three equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Nb(1), and one Nb(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Nb(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one Nb(1), and one Nb(2) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Nb(2) atom. In the fifth O site, O(3) is bonded in a distorted water-like geometry to one Cs(2), two equivalent Cs(1), one Nb(1), and one Nb(2) atom. In the sixth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms.
CsNbO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), and three equivalent O(6) atoms. The Cs(1)-O(1) bond length is 3.43 Å. The Cs(1)-O(2) bond length is 3.05 Å. The Cs(1)-O(5) bond length is 3.26 Å. There is one shorter (3.13 Å) and one longer (3.64 Å) Cs(1)-O(3) bond length. There are a spread of Cs(1)-O(6) bond distances ranging from 3.01-3.16 Å. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. The Cs(2)-O(1) bond length is 2.95 Å. The Cs(2)-O(3) bond length is 3.34 Å. The Cs(2)-O(5) bond length is 3.00 Å. The Cs(2)-O(6) bond length is 3.43 Å. There is one shorter (2.93 Å) and one longer (3.03 Å) Cs(2)-O(2) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Nb(1)-O(1) bond length is 2.00 Å. The Nb(1)-O(3) bond length is 1.94 Å. The Nb(1)-O(5) bond length is 2.06 Å. The Nb(1)-O(6) bond length is 1.81 Å. There is one shorter (2.10 Å) and one longer (2.41 Å) Nb(1)-O(4) bond length. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. The Nb(2)-O(1) bond length is 1.98 Å. The Nb(2)-O(2) bond length is 1.81 Å. The Nb(2)-O(3) bond length is 2.08 Å. The Nb(2)-O(5) bond length is 1.93 Å. There is one shorter (2.09 Å) and one longer (2.50 Å) Nb(2)-O(4) bond length. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Nb(1), and one Nb(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Nb(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one Nb(1), and one Nb(2) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Nb(2) atom. In the fifth O site, O(3) is bonded in a distorted water-like geometry to one Cs(2), two equivalent Cs(1), one Nb(1), and one Nb(2) atom. In the sixth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms.