K3LiNb6O15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to one O(11), one O(15), one O(4), one O(8), two equivalent O(10), two equivalent O(12), two equivalent O(3), and two equivalent O(5) atoms to form KO12 cuboctahedra that share corners with two equivalent Nb(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Nb(2)O6 octahedra, faces with two equivalent Nb(4)O6 octahedra, faces with two equivalent Nb(5)O6 octahedra, and faces with two equivalent Nb(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(1), one O(8), two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms. In the third K site, K(3) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(15), two equivalent O(12), two equivalent O(13), two equivalent O(14), and two equivalent O(2) atoms. Li(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(9), and two equivalent O(14) atoms. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(13), one O(2), one O(6), one O(9), and two equivalent O(1) atoms to form a mixture of face and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 12-67°. In the second Nb site, Nb(2) is bonded to one O(10), one O(2), one O(5), one O(7), and two equivalent O(4) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-65°. In the third Nb site, Nb(3) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent K(1)O12 cuboctahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a faceface with one Nb(1)O6 octahedra,  a faceface with one Nb(2)O6 octahedra, and  a faceface with one Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the fourth Nb site, Nb(4) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-65°. In the fifth Nb site, Nb(5) is bonded to one O(12), one O(14), one O(3), one O(9), and two equivalent O(11) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(5)O6 octahedra, corners with two equivalent Nb(6)O6 octahedra, and faces with two equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-28°. In the sixth Nb site, Nb(6) is bonded to one O(10), one O(12), one O(13), one O(14), and two equivalent O(15) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(5)O6 octahedra, corners with two equivalent Nb(6)O6 octahedra, and faces with two equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-29°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one K(3), one Li(1), one Nb(3), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(3), one Nb(1), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent K(1), one Nb(4), and one Nb(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Nb(3), and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent K(1), one Nb(2), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent K(2), one Nb(1), one Nb(3), and one Nb(4) atom. In the seventh O site, O(7) is bonded to two equivalent K(2), one Nb(2), one Nb(3), and one Nb(4) atom to form distorted corner-sharing OK2Nb3 trigonal bipyramids. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one K(1), one K(2), one Nb(3), and two equivalent Nb(4) atoms. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to two equivalent K(2), one Li(1), one Nb(1), and one Nb(5) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to two equivalent K(1), one Nb(2), and one Nb(6) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one K(1), one K(3), one Li(1), and two equivalent Nb(5) atoms. In the twelfth O site, O(12) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(3), one Nb(5), and one Nb(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to two equivalent K(3), one Li(1), one Nb(1), and one Nb(6) atom. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to two equivalent K(3), two equivalent Li(1), one Nb(5), and one Nb(6) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one K(1), one K(3), one Li(1), and two equivalent Nb(6) atoms.
K3LiNb6O15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to one O(11), one O(15), one O(4), one O(8), two equivalent O(10), two equivalent O(12), two equivalent O(3), and two equivalent O(5) atoms to form KO12 cuboctahedra that share corners with two equivalent Nb(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Nb(2)O6 octahedra, faces with two equivalent Nb(4)O6 octahedra, faces with two equivalent Nb(5)O6 octahedra, and faces with two equivalent Nb(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. The K(1)-O(11) bond length is 2.92 Å. The K(1)-O(15) bond length is 2.91 Å. The K(1)-O(4) bond length is 3.08 Å. The K(1)-O(8) bond length is 3.10 Å. There is one shorter (2.86 Å) and one longer (2.88 Å) K(1)-O(10) bond length. There is one shorter (2.83 Å) and one longer (2.87 Å) K(1)-O(12) bond length. There is one shorter (2.87 Å) and one longer (2.89 Å) K(1)-O(3) bond length. There is one shorter (2.88 Å) and one longer (2.93 Å) K(1)-O(5) bond length. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(1), one O(8), two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms. The K(2)-O(1) bond length is 3.13 Å. The K(2)-O(8) bond length is 3.17 Å. There is one shorter (3.04 Å) and one longer (3.12 Å) K(2)-O(6) bond length. There is one shorter (2.87 Å) and one longer (2.97 Å) K(2)-O(7) bond length. There is one shorter (2.97 Å) and one longer (3.04 Å) K(2)-O(9) bond length. In the third K site, K(3) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(15), two equivalent O(12), two equivalent O(13), two equivalent O(14), and two equivalent O(2) atoms. The K(3)-O(1) bond length is 3.24 Å. The K(3)-O(11) bond length is 3.13 Å. The K(3)-O(15) bond length is 3.26 Å. There is one shorter (3.32 Å) and one longer (3.35 Å) K(3)-O(12) bond length. There is one shorter (3.02 Å) and one longer (3.10 Å) K(3)-O(13) bond length. There is one shorter (2.90 Å) and one longer (2.97 Å) K(3)-O(14) bond length. There is one shorter (3.03 Å) and one longer (3.14 Å) K(3)-O(2) bond length. Li(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(9), and two equivalent O(14) atoms. The Li(1)-O(1) bond length is 2.62 Å. The Li(1)-O(11) bond length is 2.06 Å. The Li(1)-O(13) bond length is 2.60 Å. The Li(1)-O(15) bond length is 2.07 Å. The Li(1)-O(9) bond length is 2.60 Å. There is one shorter (2.37 Å) and one longer (2.51 Å) Li(1)-O(14) bond length. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(13), one O(2), one O(6), one O(9), and two equivalent O(1) atoms to form a mixture of face and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 12-67°. The Nb(1)-O(13) bond length is 1.94 Å. The Nb(1)-O(2) bond length is 2.10 Å. The Nb(1)-O(6) bond length is 2.08 Å. The Nb(1)-O(9) bond length is 1.93 Å. There is one shorter (1.99 Å) and one longer (2.12 Å) Nb(1)-O(1) bond length. In the second Nb site, Nb(2) is bonded to one O(10), one O(2), one O(5), one O(7), and two equivalent O(4) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(6)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-65°. The Nb(2)-O(10) bond length is 2.01 Å. The Nb(2)-O(2) bond length is 2.06 Å. The Nb(2)-O(5) bond length is 2.01 Å. The Nb(2)-O(7) bond length is 2.13 Å. There is one shorter (1.99 Å) and one longer (2.12 Å) Nb(2)-O(4) bond length. In the third Nb site, Nb(3) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent K(1)O12 cuboctahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra,  a faceface with one Nb(1)O6 octahedra,  a faceface with one Nb(2)O6 octahedra, and  a faceface with one Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-67°. The Nb(3)-O(1) bond length is 2.27 Å. The Nb(3)-O(2) bond length is 2.17 Å. The Nb(3)-O(4) bond length is 2.22 Å. The Nb(3)-O(6) bond length is 2.17 Å. The Nb(3)-O(7) bond length is 2.14 Å. The Nb(3)-O(8) bond length is 2.22 Å. In the fourth Nb site, Nb(4) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra,  a cornercorner with one Nb(5)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-65°. The Nb(4)-O(3) bond length is 1.99 Å. The Nb(4)-O(5) bond length is 1.95 Å. The Nb(4)-O(6) bond length is 2.09 Å. The Nb(4)-O(7) bond length is 2.15 Å. There is one shorter (2.00 Å) and one longer (2.13 Å) Nb(4)-O(8) bond length. In the fifth Nb site, Nb(5) is bonded to one O(12), one O(14), one O(3), one O(9), and two equivalent O(11) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(5)O6 octahedra, corners with two equivalent Nb(6)O6 octahedra, and faces with two equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-28°. The Nb(5)-O(12) bond length is 1.96 Å. The Nb(5)-O(14) bond length is 2.06 Å. The Nb(5)-O(3) bond length is 2.00 Å. The Nb(5)-O(9) bond length is 2.07 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Nb(5)-O(11) bond length. In the sixth Nb site, Nb(6) is bonded to one O(10), one O(12), one O(13), one O(14), and two equivalent O(15) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(5)O6 octahedra, corners with two equivalent Nb(6)O6 octahedra, and faces with two equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-29°. The Nb(6)-O(10) bond length is 1.97 Å. The Nb(6)-O(12) bond length is 2.06 Å. The Nb(6)-O(13) bond length is 2.04 Å. The Nb(6)-O(14) bond length is 2.02 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Nb(6)-O(15) bond length. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one K(3), one Li(1), one Nb(3), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(3), one Nb(1), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent K(1), one Nb(4), and one Nb(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Nb(3), and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent K(1), one Nb(2), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent K(2), one Nb(1), one Nb(3), and one Nb(4) atom. In the seventh O site, O(7) is bonded to two equivalent K(2), one Nb(2), one Nb(3), and one Nb(4) atom to form distorted corner-sharing OK2Nb3 trigonal bipyramids. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one K(1), one K(2), one Nb(3), and two equivalent Nb(4) atoms. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to two equivalent K(2), one Li(1), one Nb(1), and one Nb(5) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to two equivalent K(1), one Nb(2), and one Nb(6) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one K(1), one K(3), one Li(1), and two equivalent Nb(5) atoms. In the twelfth O site, O(12) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(3), one Nb(5), and one Nb(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to two equivalent K(3), one Li(1), one Nb(1), and one Nb(6) atom. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to two equivalent K(3), two equivalent Li(1), one Nb(5), and one Nb(6) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one K(1), one K(3), one Li(1), and two equivalent Nb(6) atoms.