CaPrV2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), and four equivalent O(2) atoms. Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Pr(1), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Pr(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent V(1) atoms.
CaPrV2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), and four equivalent O(2) atoms. The Ca(1)-O(1) bond length is 2.52 Å. The Ca(1)-O(4) bond length is 2.42 Å. Both Ca(1)-O(3) bond lengths are 2.38 Å. There are two shorter (2.59 Å) and two longer (2.72 Å) Ca(1)-O(2) bond lengths. Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. The Pr(1)-O(1) bond length is 2.44 Å. The Pr(1)-O(4) bond length is 2.54 Å. Both Pr(1)-O(2) bond lengths are 2.40 Å. There are two shorter (2.59 Å) and two longer (2.73 Å) Pr(1)-O(3) bond lengths. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. The V(1)-O(1) bond length is 1.95 Å. The V(1)-O(4) bond length is 1.95 Å. There is one shorter (2.00 Å) and one longer (2.04 Å) V(1)-O(2) bond length. There is one shorter (2.00 Å) and one longer (2.06 Å) V(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Pr(1), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Pr(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent V(1) atoms.