Cs2B6NO2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 2-coordinate geometry to one B(2), one B(6), three equivalent B(3), and two equivalent O(2) atoms. In the second Cs site, Cs(2) is bonded in a 2-coordinate geometry to two equivalent B(2), two equivalent B(6), three equivalent B(5), and two equivalent O(1) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one B(2), one B(3), one B(4), one B(5), and one N(1) atom. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Cs(1), two equivalent Cs(2), one B(1), one B(3), one B(5), and one B(6) atom. In the third B site, B(3) is bonded in a 7-coordinate geometry to three equivalent Cs(1), one B(1), one B(2), one B(4), and one B(6) atom. In the fourth B site, B(4) is bonded in a 4-coordinate geometry to one B(1), one B(3), one B(5), and one B(6) atom. In the fifth B site, B(5) is bonded in a 7-coordinate geometry to three equivalent Cs(2), one B(1), one B(2), one B(4), and one B(6) atom. In the sixth B site, B(6) is bonded in a 7-coordinate geometry to one Cs(1), two equivalent Cs(2), one B(2), one B(3), one B(4), and one B(5) atom. N(1) is bonded in a trigonal planar geometry to one B(1), one O(1), and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2) and one N(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one N(1) atom.
Cs2B6NO2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 2-coordinate geometry to one B(2), one B(6), three equivalent B(3), and two equivalent O(2) atoms. The Cs(1)-B(2) bond length is 3.48 Å. The Cs(1)-B(6) bond length is 3.50 Å. There are a spread of Cs(1)-B(3) bond distances ranging from 3.59-3.74 Å. There is one shorter (3.15 Å) and one longer (3.27 Å) Cs(1)-O(2) bond length. In the second Cs site, Cs(2) is bonded in a 2-coordinate geometry to two equivalent B(2), two equivalent B(6), three equivalent B(5), and two equivalent O(1) atoms. There is one shorter (3.58 Å) and one longer (3.61 Å) Cs(2)-B(2) bond length. There is one shorter (3.51 Å) and one longer (3.52 Å) Cs(2)-B(6) bond length. There is one shorter (3.53 Å) and two longer (3.66 Å) Cs(2)-B(5) bond lengths. There is one shorter (3.24 Å) and one longer (3.32 Å) Cs(2)-O(1) bond length. There are six inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one B(2), one B(3), one B(4), one B(5), and one N(1) atom. The B(1)-B(2) bond length is 1.73 Å. The B(1)-B(3) bond length is 1.74 Å. The B(1)-B(4) bond length is 1.71 Å. The B(1)-B(5) bond length is 1.74 Å. The B(1)-N(1) bond length is 1.52 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Cs(1), two equivalent Cs(2), one B(1), one B(3), one B(5), and one B(6) atom. The B(2)-B(3) bond length is 1.70 Å. The B(2)-B(5) bond length is 1.69 Å. The B(2)-B(6) bond length is 1.77 Å. In the third B site, B(3) is bonded in a 7-coordinate geometry to three equivalent Cs(1), one B(1), one B(2), one B(4), and one B(6) atom. The B(3)-B(4) bond length is 1.70 Å. The B(3)-B(6) bond length is 1.73 Å. In the fourth B site, B(4) is bonded in a 4-coordinate geometry to one B(1), one B(3), one B(5), and one B(6) atom. The B(4)-B(5) bond length is 1.73 Å. The B(4)-B(6) bond length is 1.73 Å. In the fifth B site, B(5) is bonded in a 7-coordinate geometry to three equivalent Cs(2), one B(1), one B(2), one B(4), and one B(6) atom. The B(5)-B(6) bond length is 1.70 Å. In the sixth B site, B(6) is bonded in a 7-coordinate geometry to one Cs(1), two equivalent Cs(2), one B(2), one B(3), one B(4), and one B(5) atom. N(1) is bonded in a trigonal planar geometry to one B(1), one O(1), and one O(2) atom. The N(1)-O(1) bond length is 1.26 Å. The N(1)-O(2) bond length is 1.26 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2) and one N(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one N(1) atom.