CaYb3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Yb site, Yb(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(1), one Yb(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(1), one Yb(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Yb(1), one Yb(2), one Yb(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(2), one Yb(3), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Yb(1), and two equivalent Mn(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Yb(1), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Yb(2), one Yb(3), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Yb(2), one Yb(3), and two equivalent Mn(1) atoms.
CaYb3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Ca(1)-O(5) bond length is 2.38 Å. The Ca(1)-O(6) bond length is 2.30 Å. Both Ca(1)-O(1) bond lengths are 2.59 Å. Both Ca(1)-O(2) bond lengths are 2.32 Å. Both Ca(1)-O(4) bond lengths are 2.62 Å. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Yb(1)-O(5) bond length is 2.29 Å. The Yb(1)-O(6) bond length is 2.33 Å. Both Yb(1)-O(1) bond lengths are 2.31 Å. Both Yb(1)-O(2) bond lengths are 2.54 Å. Both Yb(1)-O(3) bond lengths are 2.60 Å. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Yb(2)-O(7) bond length is 2.33 Å. The Yb(2)-O(8) bond length is 2.29 Å. Both Yb(2)-O(2) bond lengths are 2.58 Å. Both Yb(2)-O(3) bond lengths are 2.53 Å. Both Yb(2)-O(4) bond lengths are 2.31 Å. In the third Yb site, Yb(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Yb(3)-O(7) bond length is 2.29 Å. The Yb(3)-O(8) bond length is 2.34 Å. Both Yb(3)-O(1) bond lengths are 2.56 Å. Both Yb(3)-O(3) bond lengths are 2.31 Å. Both Yb(3)-O(4) bond lengths are 2.52 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. The Mn(1)-O(1) bond length is 1.94 Å. The Mn(1)-O(2) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(4) bond length is 1.93 Å. The Mn(1)-O(6) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.92 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. The Mn(2)-O(1) bond length is 1.93 Å. The Mn(2)-O(2) bond length is 1.94 Å. The Mn(2)-O(3) bond length is 1.93 Å. The Mn(2)-O(4) bond length is 1.94 Å. The Mn(2)-O(5) bond length is 1.94 Å. The Mn(2)-O(7) bond length is 1.93 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(1), one Yb(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(1), one Yb(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Yb(1), one Yb(2), one Yb(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(2), one Yb(3), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Yb(1), and two equivalent Mn(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Yb(1), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Yb(2), one Yb(3), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Yb(2), one Yb(3), and two equivalent Mn(1) atoms.