Li3YbCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(5), one O(6), and two equivalent O(7) atoms. Yb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded in a tetrahedral geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), one Yb(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Yb(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Yb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Yb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Yb(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one Yb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Yb(1), and one P(1) atom.
Li3YbCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Li(1)-O(3) bond length is 2.05 Å. The Li(1)-O(4) bond length is 1.99 Å. There is one shorter (2.02 Å) and one longer (2.40 Å) Li(1)-O(1) bond length. There is one shorter (2.07 Å) and one longer (2.63 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. The Li(2)-O(1) bond length is 2.05 Å. The Li(2)-O(2) bond length is 2.37 Å. The Li(2)-O(3) bond length is 1.98 Å. The Li(2)-O(6) bond length is 2.35 Å. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(5), one O(6), and two equivalent O(7) atoms. The Li(3)-O(5) bond length is 2.11 Å. The Li(3)-O(6) bond length is 1.90 Å. There is one shorter (2.09 Å) and one longer (2.38 Å) Li(3)-O(7) bond length. Yb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms. The Yb(1)-O(1) bond length is 2.73 Å. The Yb(1)-O(2) bond length is 2.31 Å. The Yb(1)-O(3) bond length is 2.41 Å. The Yb(1)-O(4) bond length is 2.27 Å. The Yb(1)-O(6) bond length is 2.74 Å. The Yb(1)-O(7) bond length is 2.30 Å. There is one shorter (2.46 Å) and one longer (2.64 Å) Yb(1)-O(5) bond length. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(5) bond length is 1.30 Å. P(1) is bonded in a tetrahedral geometry to one O(3), one O(4), one O(6), and one O(7) atom. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.55 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), one Yb(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Yb(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Yb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Yb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Yb(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one Yb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Yb(1), and one P(1) atom.