K2LiTa6(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(11), one O(12), one O(13), one O(19), one O(5), one O(6), and one O(8) atom. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(1), one O(14), one O(15), one O(16), one O(20), one O(21), and one O(4) atom. Li(1) is bonded in a trigonal non-coplanar geometry to one O(14), one O(18), and one O(7) atom. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(21), one O(23), one O(24), one O(4), one O(6), and one O(8) atom to form TaO6 octahedra that share  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(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 Ta site, Ta(2) is bonded to one O(1), one O(10), one O(11), one O(22), one O(4), and one O(5) atom to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(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 Ta site, Ta(3) is bonded to one O(12), one O(13), one O(15), one O(16), one O(23), and one O(7) atom to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(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 Ta site, Ta(4) is bonded to one O(11), one O(12), one O(17), one O(2), one O(8), and one O(9) atom to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(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 5-37°. In the fifth Ta site, Ta(5) is bonded to one O(13), one O(14), one O(19), one O(20), one O(22), and one O(24) atom to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(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 Ta site, Ta(6) is bonded to one O(1), one O(16), one O(18), one O(2), one O(20), and one O(3) atom to form TaO6 octahedra that share  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(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(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra, and  a cornercorner with one Ta(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra, and  a cornercorner with one Ta(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the third P site, P(3) is bonded to one O(17), one O(18), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra, and  a cornercorner with one Ta(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(2), one Ta(2), and one Ta(6) atom. In the second O site, O(2) is bonded in a linear geometry to one Ta(4) and one Ta(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(6) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one K(2), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Ta(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(1), and one Ta(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ta(4) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ta(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one K(1), one Ta(2), and one Ta(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(3), and one Ta(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(3), and one Ta(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one K(2), one Li(1), one Ta(5), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one K(2), one Ta(3), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one K(2), one Ta(3), and one Ta(6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ta(4) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(1), one Ta(6), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one K(1), one Ta(5), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one K(2), one Ta(5), and one Ta(6) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one K(2), one Ta(1), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a linear geometry to one Ta(2) and one Ta(5) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one Ta(1) and one Ta(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(5) atom.
K2LiTa6(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(11), one O(12), one O(13), one O(19), one O(5), one O(6), and one O(8) atom. The K(1)-O(11) bond length is 3.30 Å. The K(1)-O(12) bond length is 3.11 Å. The K(1)-O(13) bond length is 3.05 Å. The K(1)-O(19) bond length is 3.01 Å. The K(1)-O(5) bond length is 3.27 Å. The K(1)-O(6) bond length is 3.30 Å. The K(1)-O(8) bond length is 3.24 Å. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(1), one O(14), one O(15), one O(16), one O(20), one O(21), and one O(4) atom. The K(2)-O(1) bond length is 3.11 Å. The K(2)-O(14) bond length is 3.32 Å. The K(2)-O(15) bond length is 3.26 Å. The K(2)-O(16) bond length is 3.33 Å. The K(2)-O(20) bond length is 3.24 Å. The K(2)-O(21) bond length is 3.01 Å. The K(2)-O(4) bond length is 3.02 Å. Li(1) is bonded in a trigonal non-coplanar geometry to one O(14), one O(18), and one O(7) atom. The Li(1)-O(14) bond length is 2.11 Å. The Li(1)-O(18) bond length is 2.12 Å. The Li(1)-O(7) bond length is 2.11 Å. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(21), one O(23), one O(24), one O(4), one O(6), and one O(8) atom to form TaO6 octahedra that share  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(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 Ta(1)-O(21) bond length is 2.11 Å. The Ta(1)-O(23) bond length is 1.93 Å. The Ta(1)-O(24) bond length is 1.97 Å. The Ta(1)-O(4) bond length is 2.00 Å. The Ta(1)-O(6) bond length is 2.10 Å. The Ta(1)-O(8) bond length is 1.89 Å. In the second Ta site, Ta(2) is bonded to one O(1), one O(10), one O(11), one O(22), one O(4), and one O(5) atom to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(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 Ta(2)-O(1) bond length is 1.96 Å. The Ta(2)-O(10) bond length is 2.07 Å. The Ta(2)-O(11) bond length is 1.99 Å. The Ta(2)-O(22) bond length is 1.95 Å. The Ta(2)-O(4) bond length is 1.89 Å. The Ta(2)-O(5) bond length is 2.09 Å. In the third Ta site, Ta(3) is bonded to one O(12), one O(13), one O(15), one O(16), one O(23), and one O(7) atom to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(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 Ta(3)-O(12) bond length is 1.96 Å. The Ta(3)-O(13) bond length is 1.90 Å. The Ta(3)-O(15) bond length is 2.08 Å. The Ta(3)-O(16) bond length is 2.00 Å. The Ta(3)-O(23) bond length is 1.90 Å. The Ta(3)-O(7) bond length is 2.20 Å. In the fourth Ta site, Ta(4) is bonded to one O(11), one O(12), one O(17), one O(2), one O(8), and one O(9) atom to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(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 5-37°. The Ta(4)-O(11) bond length is 1.89 Å. The Ta(4)-O(12) bond length is 1.96 Å. The Ta(4)-O(17) bond length is 2.09 Å. The Ta(4)-O(2) bond length is 1.94 Å. The Ta(4)-O(8) bond length is 2.01 Å. The Ta(4)-O(9) bond length is 2.09 Å. In the fifth Ta site, Ta(5) is bonded to one O(13), one O(14), one O(19), one O(20), one O(22), and one O(24) atom to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(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 Ta(5)-O(13) bond length is 2.01 Å. The Ta(5)-O(14) bond length is 2.22 Å. The Ta(5)-O(19) bond length is 2.10 Å. The Ta(5)-O(20) bond length is 1.89 Å. The Ta(5)-O(22) bond length is 1.88 Å. The Ta(5)-O(24) bond length is 1.96 Å. In the sixth Ta site, Ta(6) is bonded to one O(1), one O(16), one O(18), one O(2), one O(20), and one O(3) atom to form TaO6 octahedra that share  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(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 Ta(6)-O(1) bond length is 1.95 Å. The Ta(6)-O(16) bond length is 1.89 Å. The Ta(6)-O(18) bond length is 2.21 Å. The Ta(6)-O(2) bond length is 1.89 Å. The Ta(6)-O(20) bond length is 2.02 Å. The Ta(6)-O(3) bond length is 2.08 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra, and  a cornercorner with one Ta(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(5) 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 1.56 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra, and  a cornercorner with one Ta(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(14) bond length is 1.56 Å. The P(2)-O(15) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(17), one O(18), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(4)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra, and  a cornercorner with one Ta(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. The P(3)-O(17) bond length is 1.55 Å. The P(3)-O(18) bond length is 1.56 Å. The P(3)-O(19) bond length is 1.55 Å. The P(3)-O(21) bond length is 1.54 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(2), one Ta(2), and one Ta(6) atom. In the second O site, O(2) is bonded in a linear geometry to one Ta(4) and one Ta(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(6) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one K(2), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Ta(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(1), and one Ta(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ta(4) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ta(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one K(1), one Ta(2), and one Ta(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(3), and one Ta(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ta(3), and one Ta(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one K(2), one Li(1), one Ta(5), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one K(2), one Ta(3), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one K(2), one Ta(3), and one Ta(6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ta(4) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(1), one Ta(6), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one K(1), one Ta(5), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one K(2), one Ta(5), and one Ta(6) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one K(2), one Ta(1), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a linear geometry to one Ta(2) and one Ta(5) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one Ta(1) and one Ta(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(5) atom.