Ba7B3SiNO13 crystallizes in the hexagonal P6_3 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. In the fourth Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. In the fifth Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. In the sixth Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Si(1) is bonded in a tetrahedral geometry to one O(5) and three equivalent O(4) atoms. N(1) is bonded to six Ba(1,1,1,1) atoms to form face-sharing NBa6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three Ba(1,1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(3); two Ba(1,1); two equivalent Ba(2); and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal bipyramidal geometry to one Ba(3), three equivalent Ba(2), and one Si(1) atom.
Ba7B3SiNO13 crystallizes in the hexagonal P6_3 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. There is one shorter (3.04 Å) and one longer (3.35 Å) Ba(1)-N(1) bond length. The Ba(1)-O(4) bond length is 2.91 Å. There is one shorter (2.94 Å) and one longer (3.29 Å) Ba(1)-O(2) bond length. There is one shorter (3.01 Å) and one longer (3.16 Å) Ba(1)-O(3) bond length. There are a spread of Ba(1)-O(1) bond distances ranging from 2.77-2.96 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Ba(2)-O(5) bond length is 2.81 Å. There is one shorter (2.64 Å) and one longer (2.74 Å) Ba(2)-O(2) bond length. There is one shorter (2.69 Å) and one longer (2.94 Å) Ba(2)-O(3) bond length. There is one shorter (2.75 Å) and one longer (2.76 Å) Ba(2)-O(4) bond length. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. The Ba(3)-O(5) bond length is 2.76 Å. All Ba(3)-O(2) bond lengths are 3.07 Å. All Ba(3)-O(3) bond lengths are 2.87 Å. All Ba(3)-O(4) bond lengths are 2.91 Å. In the fourth Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. There is one shorter (3.04 Å) and one longer (3.35 Å) Ba(1)-N(1) bond length. The Ba(1)-O(4) bond length is 2.91 Å. There is one shorter (2.94 Å) and one longer (3.29 Å) Ba(1)-O(2) bond length. There is one shorter (3.01 Å) and one longer (3.16 Å) Ba(1)-O(3) bond length. There are a spread of Ba(1)-O(1) bond distances ranging from 2.77-2.96 Å. In the fifth Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. There is one shorter (3.04 Å) and one longer (3.35 Å) Ba(1)-N(1) bond length. The Ba(1)-O(4) bond length is 2.91 Å. There is one shorter (2.94 Å) and one longer (3.29 Å) Ba(1)-O(2) bond length. There is one shorter (3.01 Å) and one longer (3.16 Å) Ba(1)-O(3) bond length. There are a spread of Ba(1)-O(1) bond distances ranging from 2.77-2.96 Å. In the sixth Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. There is one shorter (3.04 Å) and one longer (3.35 Å) Ba(1)-N(1) bond length. The Ba(1)-O(4) bond length is 2.91 Å. There is one shorter (2.94 Å) and one longer (3.29 Å) Ba(1)-O(2) bond length. There is one shorter (3.01 Å) and one longer (3.16 Å) Ba(1)-O(3) bond length. There are a spread of Ba(1)-O(1) bond distances ranging from 2.77-2.96 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.40 Å. Si(1) is bonded in a tetrahedral geometry to one O(5) and three equivalent O(4) atoms. The Si(1)-O(5) bond length is 1.67 Å. All Si(1)-O(4) bond lengths are 1.65 Å. N(1) is bonded to six Ba(1,1,1,1) atoms to form face-sharing NBa6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three Ba(1,1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(3); two Ba(1,1); two equivalent Ba(2); and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal bipyramidal geometry to one Ba(3), three equivalent Ba(2), and one Si(1) atom.