Li3NbP3O11 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(4), one O(7), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(11), one O(5), one O(8), and one O(9) atom. Nb(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Li(2)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(11), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one Li(2)O4 trigonal pyramid. In the third P site, P(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 trigonal pyramid. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form distorted edge-sharing OLi3P trigonal pyramids. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Nb(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Nb(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(3), one Nb(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Nb(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Nb(1), and one P(2) atom.
Li3NbP3O11 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(6), and one O(7) atom. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(2) bond length is 1.90 Å. The Li(1)-O(6) bond length is 2.15 Å. The Li(1)-O(7) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one O(4), one O(7), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(2)-O(4) bond length is 2.17 Å. The Li(2)-O(7) bond length is 1.98 Å. There is one shorter (2.01 Å) and one longer (2.05 Å) Li(2)-O(1) bond length. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(11), one O(5), one O(8), and one O(9) atom. The Li(3)-O(11) bond length is 2.28 Å. The Li(3)-O(5) bond length is 2.04 Å. The Li(3)-O(8) bond length is 2.51 Å. The Li(3)-O(9) bond length is 2.20 Å. Nb(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Nb(1)-O(10) bond length is 2.14 Å. The Nb(1)-O(11) bond length is 2.19 Å. The Nb(1)-O(3) bond length is 2.11 Å. The Nb(1)-O(5) bond length is 2.20 Å. The Nb(1)-O(6) bond length is 2.25 Å. The Nb(1)-O(7) bond length is 2.27 Å. The Nb(1)-O(8) bond length is 2.17 Å. The Nb(1)-O(9) bond length is 2.28 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Li(2)O4 trigonal pyramids. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.64 Å. The P(1)-O(5) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(11), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one Li(2)O4 trigonal pyramid. The P(2)-O(11) bond length is 1.56 Å. The P(2)-O(2) bond length is 1.50 Å. The P(2)-O(4) bond length is 1.66 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 trigonal pyramid. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.57 Å. The P(3)-O(8) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.56 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form distorted edge-sharing OLi3P trigonal pyramids. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Nb(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Nb(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(3), one Nb(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Nb(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Nb(1), and one P(2) atom.