K2LiNb6(PO8)3 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(20), one O(6), one O(7), and one O(9) atom. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(16), one O(21), one O(22), and one O(5) atom. Li(1) is bonded in a trigonal planar geometry to one O(15), one O(19), and one O(8) atom. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(22), one O(23), one O(24), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. In the second Nb site, Nb(2) is bonded to one O(1), one O(11), one O(12), one O(3), one O(5), and one O(6) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. In the third Nb site, Nb(3) is bonded to one O(13), one O(14), one O(16), one O(17), one O(23), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(12), one O(13), one O(18), one O(2), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. In the fifth Nb site, Nb(5) is bonded to one O(14), one O(15), one O(20), one O(21), one O(24), and one O(3) atom to form distorted NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. In the sixth Nb site, Nb(6) is bonded to one O(1), one O(17), one O(19), one O(2), one O(21), and one O(4) atom to form NbO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-37°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, and  a cornercorner with one Nb(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, and  a cornercorner with one Nb(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the third P site, P(3) is bonded to one O(18), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra, and  a cornercorner with one Nb(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one K(2), one Nb(2), and one Nb(6) atom. In the second O site, O(2) is bonded in a linear geometry to one Nb(4) and one Nb(6) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(2) and one Nb(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nb(6) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one K(2), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one K(1), one Nb(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one K(1), one Nb(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one K(1), one Nb(1), and one Nb(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Nb(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one K(1), one Nb(2), and one Nb(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one K(1), one Nb(3), and one Nb(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one K(1), one Nb(3), and one Nb(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one K(2), one Li(1), one Nb(5), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one K(2), one Nb(3), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Nb(3) and one Nb(6) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Nb(4) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(6), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one K(1), one Nb(5), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one K(2), one Nb(5), and one Nb(6) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one K(2), one Nb(1), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(5) atom.
K2LiNb6(PO8)3 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(20), one O(6), one O(7), and one O(9) atom. The K(1)-O(12) bond length is 3.41 Å. The K(1)-O(13) bond length is 3.19 Å. The K(1)-O(14) bond length is 3.06 Å. The K(1)-O(20) bond length is 2.95 Å. The K(1)-O(6) bond length is 3.33 Å. The K(1)-O(7) bond length is 3.30 Å. The K(1)-O(9) bond length is 3.21 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(16), one O(21), one O(22), and one O(5) atom. The K(2)-O(1) bond length is 3.20 Å. The K(2)-O(15) bond length is 3.33 Å. The K(2)-O(16) bond length is 3.32 Å. The K(2)-O(21) bond length is 3.20 Å. The K(2)-O(22) bond length is 2.95 Å. The K(2)-O(5) bond length is 3.04 Å. Li(1) is bonded in a trigonal planar geometry to one O(15), one O(19), and one O(8) atom. The Li(1)-O(15) bond length is 2.09 Å. The Li(1)-O(19) bond length is 2.09 Å. The Li(1)-O(8) bond length is 2.08 Å. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(22), one O(23), one O(24), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. The Nb(1)-O(22) bond length is 2.15 Å. The Nb(1)-O(23) bond length is 1.96 Å. The Nb(1)-O(24) bond length is 1.96 Å. The Nb(1)-O(5) bond length is 2.05 Å. The Nb(1)-O(7) bond length is 2.10 Å. The Nb(1)-O(9) bond length is 1.87 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(11), one O(12), one O(3), one O(5), and one O(6) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. The Nb(2)-O(1) bond length is 1.96 Å. The Nb(2)-O(11) bond length is 2.06 Å. The Nb(2)-O(12) bond length is 2.04 Å. The Nb(2)-O(3) bond length is 1.99 Å. The Nb(2)-O(5) bond length is 1.88 Å. The Nb(2)-O(6) bond length is 2.12 Å. In the third Nb site, Nb(3) is bonded to one O(13), one O(14), one O(16), one O(17), one O(23), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. The Nb(3)-O(13) bond length is 1.97 Å. The Nb(3)-O(14) bond length is 1.89 Å. The Nb(3)-O(16) bond length is 2.11 Å. The Nb(3)-O(17) bond length is 2.04 Å. The Nb(3)-O(23) bond length is 1.89 Å. The Nb(3)-O(8) bond length is 2.24 Å. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(12), one O(13), one O(18), one O(2), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. The Nb(4)-O(10) bond length is 2.13 Å. The Nb(4)-O(12) bond length is 1.87 Å. The Nb(4)-O(13) bond length is 1.95 Å. The Nb(4)-O(18) bond length is 2.07 Å. The Nb(4)-O(2) bond length is 1.98 Å. The Nb(4)-O(9) bond length is 2.06 Å. In the fifth Nb site, Nb(5) is bonded to one O(14), one O(15), one O(20), one O(21), one O(24), and one O(3) atom to form distorted NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. The Nb(5)-O(14) bond length is 2.06 Å. The Nb(5)-O(15) bond length is 2.28 Å. The Nb(5)-O(20) bond length is 2.14 Å. The Nb(5)-O(21) bond length is 1.88 Å. The Nb(5)-O(24) bond length is 1.97 Å. The Nb(5)-O(3) bond length is 1.87 Å. In the sixth Nb site, Nb(6) is bonded to one O(1), one O(17), one O(19), one O(2), one O(21), and one O(4) atom to form NbO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-37°. The Nb(6)-O(1) bond length is 1.96 Å. The Nb(6)-O(17) bond length is 1.89 Å. The Nb(6)-O(19) bond length is 2.26 Å. The Nb(6)-O(2) bond length is 1.88 Å. The Nb(6)-O(21) bond length is 2.07 Å. The Nb(6)-O(4) bond length is 2.12 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, and  a cornercorner with one Nb(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, and  a cornercorner with one Nb(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(15) bond length is 1.56 Å. The P(2)-O(16) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(18), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra, and  a cornercorner with one Nb(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. The P(3)-O(18) bond length is 1.55 Å. The P(3)-O(19) bond length is 1.55 Å. The P(3)-O(20) bond length is 1.55 Å. The P(3)-O(22) bond length is 1.54 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one K(2), one Nb(2), and one Nb(6) atom. In the second O site, O(2) is bonded in a linear geometry to one Nb(4) and one Nb(6) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(2) and one Nb(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nb(6) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one K(2), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one K(1), one Nb(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one K(1), one Nb(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one K(1), one Nb(1), and one Nb(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Nb(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one K(1), one Nb(2), and one Nb(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one K(1), one Nb(3), and one Nb(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one K(1), one Nb(3), and one Nb(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one K(2), one Li(1), one Nb(5), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one K(2), one Nb(3), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Nb(3) and one Nb(6) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Nb(4) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(6), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one K(1), one Nb(5), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one K(2), one Nb(5), and one Nb(6) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one K(2), one Nb(1), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(5) atom.