CsCrV2O7 crystallizes in the monoclinic P2/c space group. Cs(1) is bonded in a 10-coordinate geometry to four equivalent O(3) and six equivalent O(1) atoms. V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), and three equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one V(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent V(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Cs(1), one V(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded to two equivalent V(1) and two equivalent Cr(1) atoms to form distorted corner-sharing OV2Cr2 trigonal pyramids.
CsCrV2O7 crystallizes in the monoclinic P2/c space group. Cs(1) is bonded in a 10-coordinate geometry to four equivalent O(3) and six equivalent O(1) atoms. There are two shorter (3.41 Å) and two longer (3.45 Å) Cs(1)-O(3) bond lengths. There are a spread of Cs(1)-O(1) bond distances ranging from 3.13-3.16 Å. V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), and three equivalent O(2) atoms. The V(1)-O(1) bond length is 1.64 Å. The V(1)-O(3) bond length is 1.73 Å. The V(1)-O(4) bond length is 2.10 Å. There are two shorter (1.98 Å) and one longer (2.46 Å) V(1)-O(2) bond length. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(3) bond lengths are 1.98 Å. Both Cr(1)-O(4) bond lengths are 2.05 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one V(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent V(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Cs(1), one V(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded to two equivalent V(1) and two equivalent Cr(1) atoms to form distorted corner-sharing OV2Cr2 trigonal pyramids.