NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Nd(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Nd(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), one Cr(1), and one Cr(2) atom.
NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. The Ca(1)-O(2) bond length is 2.41 Å. There is one shorter (2.29 Å) and two longer (2.77 Å) Ca(1)-O(1) bond lengths. There are two shorter (2.51 Å) and two longer (2.76 Å) Ca(1)-O(3) bond lengths. Nd(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. The Nd(1)-O(1) bond length is 2.34 Å. There is one shorter (2.29 Å) and two longer (2.76 Å) Nd(1)-O(2) bond lengths. There are two shorter (2.47 Å) and two longer (2.67 Å) Nd(1)-O(3) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. Both Cr(1)-O(1) bond lengths are 2.06 Å. All Cr(1)-O(3) bond lengths are 1.98 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. Both Cr(2)-O(2) bond lengths are 2.06 Å. All Cr(2)-O(3) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Nd(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Nd(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), one Cr(1), and one Cr(2) atom.