CsNdNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. Cs(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing ONd2Nb2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Nd(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 Cs(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Nb(1) atoms.
CsNdNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. Cs(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(3) atoms. There are a spread of Cs(1)-O(3) bond distances ranging from 3.02-3.41 Å. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There is one shorter (2.35 Å) and one longer (2.41 Å) Nd(1)-O(2) bond length. Both Nd(1)-O(4) bond lengths are 2.57 Å. There are two shorter (2.52 Å) and two longer (2.59 Å) Nd(1)-O(1) bond lengths. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Nb(1)-O(2) bond length is 2.34 Å. The Nb(1)-O(3) bond length is 1.80 Å. There is one shorter (2.03 Å) and one longer (2.14 Å) Nb(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.06 Å) Nb(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing ONd2Nb2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Nd(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 Cs(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Nb(1) atoms.