Na3NiBSO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), two equivalent Na(2), one Ni(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Ni(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Ni(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Ni(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(1), and one S(1) atom.
Na3NiBSO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(6) atoms. The Na(1)-O(2) bond length is 2.33 Å. The Na(1)-O(3) bond length is 2.54 Å. There is one shorter (2.41 Å) and one longer (2.88 Å) Na(1)-O(1) bond length. Both Na(1)-O(6) bond lengths are 2.67 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Na(2)-O(1) bond length is 2.25 Å. The Na(2)-O(2) bond length is 2.39 Å. The Na(2)-O(3) bond length is 2.30 Å. The Na(2)-O(4) bond length is 2.83 Å. The Na(2)-O(5) bond length is 2.47 Å. The Na(2)-O(6) bond length is 2.57 Å. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. The Ni(1)-O(2) bond length is 2.03 Å. The Ni(1)-O(3) bond length is 2.01 Å. The Ni(1)-O(4) bond length is 2.13 Å. The Ni(1)-O(5) bond length is 2.19 Å. Both Ni(1)-O(6) bond lengths are 2.19 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 1.36 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.41 Å. S(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. The S(1)-O(4) bond length is 1.50 Å. The S(1)-O(5) bond length is 1.49 Å. Both S(1)-O(6) bond lengths are 1.49 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), two equivalent Na(2), one Ni(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Ni(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Ni(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Ni(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(1), and one S(1) atom.