Li24Sr10NiN15 crystallizes in the orthorhombic Cmmm space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(5) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(4) atoms. In the third Li site, Li(3) is bonded in a trigonal planar geometry to three equivalent N(3) atoms. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one N(4) and two equivalent N(2) atoms. In the fifth Li site, Li(5) is bonded in a trigonal planar geometry to one N(5) and two equivalent N(1) atoms. In the sixth Li site, Li(6) is bonded in a linear geometry to two equivalent N(5) atoms. In the seventh Li site, Li(7) is bonded in a linear geometry to two equivalent N(4) atoms. In the eighth Li site, Li(8) is bonded in a linear geometry to two equivalent N(3) atoms. In the ninth Li site, Li(9) is bonded in a linear geometry to two equivalent N(2) atoms. In the tenth Li site, Li(10) is bonded in a linear geometry to two equivalent N(1) atoms. In the eleventh Li site, Li(11,12) is bonded in a linear geometry to two equivalent N(7,8) atoms. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent N(5) and two equivalent N(6) atoms. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to two equivalent N(4) and two equivalent N(7,8) atoms. In the third Sr site, Sr(3) is bonded in a 4-coordinate geometry to two equivalent N(3) and two equivalent N(7,8) atoms. In the fourth Sr site, Sr(4) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(7,8) atoms. In the fifth Sr site, Sr(5) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(7,8) atoms. Ni(1) is bonded in a linear geometry to two equivalent N(6) atoms. There are seven inequivalent N sites. In the first N site, N(1) is bonded to one Li(1), two equivalent Li(10), two equivalent Li(5), and two equivalent Sr(5) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(7,8)Sr4Li2 octahedra; corners with two equivalent N(1)Sr2Li5 pentagonal bipyramids; edges with two equivalent N(1)Sr2Li5 pentagonal bipyramids; and edges with two equivalent N(5)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the second N site, N(2) is bonded to one Li(2), two equivalent Li(4), two equivalent Li(9), and two equivalent Sr(4) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(7,8)Sr4Li2 octahedra; corners with two equivalent N(2)Sr2Li5 pentagonal bipyramids; edges with two equivalent N(2)Sr2Li5 pentagonal bipyramids; and edges with two equivalent N(4)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the third N site, N(3) is bonded to two equivalent Li(8), three equivalent Li(3), and two equivalent Sr(3) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(7,8)Sr4Li2 octahedra; corners with two equivalent N(3)Sr2Li5 pentagonal bipyramids; and edges with four equivalent N(3)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fourth N site, N(4) is bonded to one Li(4), two equivalent Li(2), two equivalent Li(7), and two equivalent Sr(2) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(7,8)Sr4Li2 octahedra; corners with two equivalent N(4)Sr2Li5 pentagonal bipyramids; edges with two equivalent N(2)Sr2Li5 pentagonal bipyramids; and edges with two equivalent N(4)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fifth N site, N(5) is bonded to one Li(5), two equivalent Li(1), two equivalent Li(6), and two equivalent Sr(1) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(6)Sr4Ni2 octahedra, corners with two equivalent N(5)Sr2Li5 pentagonal bipyramids, edges with two equivalent N(1)Sr2Li5 pentagonal bipyramids, and edges with two equivalent N(5)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the sixth N site, N(6) is bonded to four equivalent Sr(1) and two equivalent Ni(1) atoms to form NSr4Ni2 octahedra that share corners with two equivalent N(6)Sr4Ni2 octahedra, corners with eight equivalent N(5)Sr2Li5 pentagonal bipyramids, and edges with two equivalent N(6)Sr4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the seventh N site, N(7,8) is bonded to two equivalent Li(11,12); two equivalent Sr(2); and two equivalent Sr(5) atoms to form distorted NSr4Li2 octahedra that share corners with two equivalent N(7,8)Sr4Li2 octahedra; corners with four equivalent N(1)Sr2Li5 pentagonal bipyramids; corners with four equivalent N(4)Sr2Li5 pentagonal bipyramids; and edges with two equivalent N(7,8)Sr4Li2 octahedra. The corner-sharing octahedra are not tilted.
Li24Sr10NiN15 crystallizes in the orthorhombic Cmmm space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(5) atoms. The Li(1)-N(1) bond length is 2.13 Å. Both Li(1)-N(5) bond lengths are 2.11 Å. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(4) atoms. The Li(2)-N(2) bond length is 2.14 Å. Both Li(2)-N(4) bond lengths are 2.11 Å. In the third Li site, Li(3) is bonded in a trigonal planar geometry to three equivalent N(3) atoms. There are two shorter (2.11 Å) and one longer (2.14 Å) Li(3)-N(3) bond length. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one N(4) and two equivalent N(2) atoms. The Li(4)-N(4) bond length is 2.14 Å. Both Li(4)-N(2) bond lengths are 2.12 Å. In the fifth Li site, Li(5) is bonded in a trigonal planar geometry to one N(5) and two equivalent N(1) atoms. The Li(5)-N(5) bond length is 2.12 Å. Both Li(5)-N(1) bond lengths are 2.12 Å. In the sixth Li site, Li(6) is bonded in a linear geometry to two equivalent N(5) atoms. Both Li(6)-N(5) bond lengths are 1.96 Å. In the seventh Li site, Li(7) is bonded in a linear geometry to two equivalent N(4) atoms. Both Li(7)-N(4) bond lengths are 1.96 Å. In the eighth Li site, Li(8) is bonded in a linear geometry to two equivalent N(3) atoms. Both Li(8)-N(3) bond lengths are 1.96 Å. In the ninth Li site, Li(9) is bonded in a linear geometry to two equivalent N(2) atoms. Both Li(9)-N(2) bond lengths are 1.96 Å. In the tenth Li site, Li(10) is bonded in a linear geometry to two equivalent N(1) atoms. Both Li(10)-N(1) bond lengths are 1.96 Å. In the eleventh Li site, Li(11,12) is bonded in a linear geometry to two equivalent N(7,8) atoms. Both Li(11,12)-N(7,8) bond lengths are 1.89 Å. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent N(5) and two equivalent N(6) atoms. Both Sr(1)-N(5) bond lengths are 2.63 Å. Both Sr(1)-N(6) bond lengths are 2.68 Å. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to two equivalent N(4) and two equivalent N(7,8) atoms. Both Sr(2)-N(4) bond lengths are 2.65 Å. Both Sr(2)-N(7,8) bond lengths are 2.65 Å. In the third Sr site, Sr(3) is bonded in a 4-coordinate geometry to two equivalent N(3) and two equivalent N(7,8) atoms. Both Sr(3)-N(3) bond lengths are 2.65 Å. Both Sr(3)-N(7,8) bond lengths are 2.65 Å. In the fourth Sr site, Sr(4) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(7,8) atoms. Both Sr(4)-N(2) bond lengths are 2.65 Å. Both Sr(4)-N(7,8) bond lengths are 2.66 Å. In the fifth Sr site, Sr(5) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(7,8) atoms. Both Sr(5)-N(1) bond lengths are 2.65 Å. Both Sr(5)-N(7,8) bond lengths are 2.66 Å. Ni(1) is bonded in a linear geometry to two equivalent N(6) atoms. Both Ni(1)-N(6) bond lengths are 1.89 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded to one Li(1), two equivalent Li(10), two equivalent Li(5), and two equivalent Sr(5) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(7,8)Sr4Li2 octahedra; corners with two equivalent N(1)Sr2Li5 pentagonal bipyramids; edges with two equivalent N(1)Sr2Li5 pentagonal bipyramids; and edges with two equivalent N(5)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the second N site, N(2) is bonded to one Li(2), two equivalent Li(4), two equivalent Li(9), and two equivalent Sr(4) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(7,8)Sr4Li2 octahedra; corners with two equivalent N(2)Sr2Li5 pentagonal bipyramids; edges with two equivalent N(2)Sr2Li5 pentagonal bipyramids; and edges with two equivalent N(4)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the third N site, N(3) is bonded to two equivalent Li(8), three equivalent Li(3), and two equivalent Sr(3) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(7,8)Sr4Li2 octahedra; corners with two equivalent N(3)Sr2Li5 pentagonal bipyramids; and edges with four equivalent N(3)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fourth N site, N(4) is bonded to one Li(4), two equivalent Li(2), two equivalent Li(7), and two equivalent Sr(2) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(7,8)Sr4Li2 octahedra; corners with two equivalent N(4)Sr2Li5 pentagonal bipyramids; edges with two equivalent N(2)Sr2Li5 pentagonal bipyramids; and edges with two equivalent N(4)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fifth N site, N(5) is bonded to one Li(5), two equivalent Li(1), two equivalent Li(6), and two equivalent Sr(1) atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with four equivalent N(6)Sr4Ni2 octahedra, corners with two equivalent N(5)Sr2Li5 pentagonal bipyramids, edges with two equivalent N(1)Sr2Li5 pentagonal bipyramids, and edges with two equivalent N(5)Sr2Li5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the sixth N site, N(6) is bonded to four equivalent Sr(1) and two equivalent Ni(1) atoms to form NSr4Ni2 octahedra that share corners with two equivalent N(6)Sr4Ni2 octahedra, corners with eight equivalent N(5)Sr2Li5 pentagonal bipyramids, and edges with two equivalent N(6)Sr4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the seventh N site, N(7,8) is bonded to two equivalent Li(11,12); two equivalent Sr(2); and two equivalent Sr(5) atoms to form distorted NSr4Li2 octahedra that share corners with two equivalent N(7,8)Sr4Li2 octahedra; corners with four equivalent N(1)Sr2Li5 pentagonal bipyramids; corners with four equivalent N(4)Sr2Li5 pentagonal bipyramids; and edges with two equivalent N(7,8)Sr4Li2 octahedra. The corner-sharing octahedra are not tilted.