NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Cr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Nd(1), and one Cr(1) atom to form distorted corner-sharing OCa2Nd2Cr square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), and one Cr(1) atom.
NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There is one shorter (2.26 Å) and one longer (2.35 Å) Ca(1)-O(2) bond length. Both Ca(1)-O(3) bond lengths are 2.74 Å. There are two shorter (2.51 Å) and two longer (2.77 Å) Ca(1)-O(1) bond lengths. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Nd(1)-O(2) bond lengths are 2.75 Å. There is one shorter (2.30 Å) and one longer (2.39 Å) Nd(1)-O(3) bond length. There are two shorter (2.47 Å) and two longer (2.68 Å) Nd(1)-O(1) bond lengths. Cr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. The Cr(1)-O(2) bond length is 2.03 Å. The Cr(1)-O(3) bond length is 2.10 Å. There are two shorter (1.97 Å) and two longer (1.98 Å) Cr(1)-O(1) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Nd(1), and one Cr(1) atom to form distorted corner-sharing OCa2Nd2Cr square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), and one Cr(1) atom.