CsBa2Nb3O10 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight O(1,1) atoms. Ba(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Nb(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the fifth O site, O(4) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Nb(2) atoms.
CsBa2Nb3O10 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight O(1,1) atoms. All Cs(1)-O(1,1) bond lengths are 3.26 Å. Ba(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nb(2)O6 octahedra. All Ba(1)-O(2) bond lengths are 2.81 Å. All Ba(1)-O(3) bond lengths are 2.87 Å. All Ba(1)-O(4) bond lengths are 3.07 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. The Nb(1)-O(1) bond length is 1.79 Å. The Nb(1)-O(3) bond length is 2.67 Å. All Nb(1)-O(2) bond lengths are 2.05 Å. In the second Nb site, Nb(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Nb(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Nb(2)-O(3) bond lengths are 2.00 Å. All Nb(2)-O(4) bond lengths are 2.01 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. The O(1)-Nb(1) bond length is 1.79 Å. In the fifth O site, O(4) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Nb(2) atoms.