K2LiNd4Nb2O12 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(10), one O(2), one O(4), one O(5), one O(7), and two equivalent O(9) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), one O(7), one O(9), and two equivalent O(10) atoms. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(6), and one O(8) atom. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the third Nd site, Nd(3) is bonded in a distorted hexagonal pyramidal geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(6), and one O(7) atom. In the fourth Nd site, Nd(4) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(5), one O(6), and one O(8) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(4), one O(7), and one O(9) atom. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(5), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Nd(4), and one Nb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Nd(2), one Nd(4), and one Nb(2) atom. In the third O site, O(3) is bonded to one Li(1), one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom to form a mixture of distorted face and edge-sharing OLiNd4 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Nd(1), one Nd(3), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Nd(2), one Nd(4), and one Nb(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom to form a mixture of distorted face and edge-sharing OLiNd4 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Nd(1), one Nd(3), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one Nd(2), one Nd(4), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Nd(2), and one Nb(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Nd(3), and one Nb(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one Nd(2), one Nd(4), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Nd(4), and one Nb(1) atom.
K2LiNd4Nb2O12 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(10), one O(2), one O(4), one O(5), one O(7), and two equivalent O(9) atoms. The K(1)-O(10) bond length is 2.62 Å. The K(1)-O(2) bond length is 2.83 Å. The K(1)-O(4) bond length is 2.87 Å. The K(1)-O(5) bond length is 2.83 Å. The K(1)-O(7) bond length is 2.87 Å. There is one shorter (2.97 Å) and one longer (2.99 Å) K(1)-O(9) bond length. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), one O(7), one O(9), and two equivalent O(10) atoms. The K(2)-O(2) bond length is 2.84 Å. The K(2)-O(4) bond length is 2.81 Å. The K(2)-O(5) bond length is 2.84 Å. The K(2)-O(7) bond length is 2.81 Å. The K(2)-O(9) bond length is 2.64 Å. Both K(2)-O(10) bond lengths are 2.99 Å. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(6), and one O(8) atom. The Li(1)-O(11) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.42 Å. The Li(1)-O(6) bond length is 2.38 Å. The Li(1)-O(8) bond length is 1.97 Å. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. The Nd(1)-O(1) bond length is 2.61 Å. The Nd(1)-O(11) bond length is 2.51 Å. The Nd(1)-O(12) bond length is 2.61 Å. The Nd(1)-O(3) bond length is 2.44 Å. The Nd(1)-O(4) bond length is 2.44 Å. The Nd(1)-O(6) bond length is 2.45 Å. The Nd(1)-O(7) bond length is 2.43 Å. The Nd(1)-O(8) bond length is 2.51 Å. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Nd(2)-O(11) bond length is 2.75 Å. The Nd(2)-O(2) bond length is 2.31 Å. The Nd(2)-O(3) bond length is 2.39 Å. The Nd(2)-O(5) bond length is 2.31 Å. The Nd(2)-O(6) bond length is 2.39 Å. The Nd(2)-O(8) bond length is 2.77 Å. The Nd(2)-O(9) bond length is 2.41 Å. In the third Nd site, Nd(3) is bonded in a distorted hexagonal pyramidal geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(6), and one O(7) atom. The Nd(3)-O(1) bond length is 2.55 Å. The Nd(3)-O(10) bond length is 2.67 Å. The Nd(3)-O(12) bond length is 2.53 Å. The Nd(3)-O(3) bond length is 2.35 Å. The Nd(3)-O(4) bond length is 2.48 Å. The Nd(3)-O(6) bond length is 2.35 Å. The Nd(3)-O(7) bond length is 2.48 Å. In the fourth Nd site, Nd(4) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(5), one O(6), and one O(8) atom. The Nd(4)-O(1) bond length is 2.58 Å. The Nd(4)-O(11) bond length is 2.72 Å. The Nd(4)-O(12) bond length is 2.58 Å. The Nd(4)-O(2) bond length is 2.43 Å. The Nd(4)-O(3) bond length is 2.37 Å. The Nd(4)-O(5) bond length is 2.42 Å. The Nd(4)-O(6) bond length is 2.38 Å. The Nd(4)-O(8) bond length is 2.73 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(4), one O(7), and one O(9) atom. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(12) bond length is 2.05 Å. The Nb(1)-O(4) bond length is 2.01 Å. The Nb(1)-O(7) bond length is 2.01 Å. The Nb(1)-O(9) bond length is 1.88 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(5), and one O(8) atom. The Nb(2)-O(10) bond length is 1.87 Å. The Nb(2)-O(11) bond length is 2.06 Å. The Nb(2)-O(2) bond length is 2.04 Å. The Nb(2)-O(5) bond length is 2.04 Å. The Nb(2)-O(8) bond length is 2.05 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Nd(4), and one Nb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Nd(2), one Nd(4), and one Nb(2) atom. In the third O site, O(3) is bonded to one Li(1), one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom to form a mixture of distorted face and edge-sharing OLiNd4 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Nd(1), one Nd(3), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Nd(2), one Nd(4), and one Nb(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom to form a mixture of distorted face and edge-sharing OLiNd4 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Nd(1), one Nd(3), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one Nd(2), one Nd(4), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Nd(2), and one Nb(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Nd(3), and one Nb(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one Nd(2), one Nd(4), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Nd(4), and one Nb(1) atom.