NbOsB crystallizes in the orthorhombic Pbam space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 11-coordinate geometry to two equivalent Os(1), four equivalent Os(2), one B(2), two equivalent B(1), and two equivalent B(3) atoms. In the second Nb site, Nb(2) is bonded in a 10-coordinate geometry to two equivalent Os(1), two equivalent Os(3), two equivalent B(3), and four equivalent B(1) atoms. In the third Nb site, Nb(3) is bonded in a 12-coordinate geometry to two equivalent Os(1), two equivalent Os(2), four equivalent Os(3), two equivalent B(2), and two equivalent B(3) atoms. There are three inequivalent Os sites. In the first Os site, Os(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(3), one B(3), and two equivalent B(2) atoms. In the second Os site, Os(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), one B(1), and two equivalent B(2) atoms. In the third Os site, Os(2) is bonded in a 9-coordinate geometry to two equivalent Nb(3), four equivalent Nb(1), one B(3), and two equivalent B(2) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), four equivalent Nb(2), one Os(1), one B(1), and one B(3) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(3), two equivalent Os(1), two equivalent Os(2), and two equivalent Os(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), one Os(2), one Os(3), and one B(1) atom.
NbOsB crystallizes in the orthorhombic Pbam space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 11-coordinate geometry to two equivalent Os(1), four equivalent Os(2), one B(2), two equivalent B(1), and two equivalent B(3) atoms. Both Nb(1)-Os(1) bond lengths are 2.82 Å. There are two shorter (2.77 Å) and two longer (2.88 Å) Nb(1)-Os(2) bond lengths. The Nb(1)-B(2) bond length is 2.71 Å. Both Nb(1)-B(1) bond lengths are 2.35 Å. Both Nb(1)-B(3) bond lengths are 2.38 Å. In the second Nb site, Nb(2) is bonded in a 10-coordinate geometry to two equivalent Os(1), two equivalent Os(3), two equivalent B(3), and four equivalent B(1) atoms. Both Nb(2)-Os(1) bond lengths are 2.77 Å. Both Nb(2)-Os(3) bond lengths are 2.76 Å. Both Nb(2)-B(3) bond lengths are 2.39 Å. There are two shorter (2.34 Å) and two longer (2.40 Å) Nb(2)-B(1) bond lengths. In the third Nb site, Nb(3) is bonded in a 12-coordinate geometry to two equivalent Os(1), two equivalent Os(2), four equivalent Os(3), two equivalent B(2), and two equivalent B(3) atoms. Both Nb(3)-Os(1) bond lengths are 2.89 Å. Both Nb(3)-Os(2) bond lengths are 2.80 Å. There are two shorter (2.82 Å) and two longer (2.92 Å) Nb(3)-Os(3) bond lengths. There is one shorter (2.76 Å) and one longer (2.77 Å) Nb(3)-B(2) bond length. Both Nb(3)-B(3) bond lengths are 2.44 Å. There are three inequivalent Os sites. In the first Os site, Os(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(3), one B(3), and two equivalent B(2) atoms. The Os(3)-B(3) bond length is 2.58 Å. Both Os(3)-B(2) bond lengths are 2.24 Å. In the second Os site, Os(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), one B(1), and two equivalent B(2) atoms. The Os(1)-B(1) bond length is 2.46 Å. Both Os(1)-B(2) bond lengths are 2.23 Å. In the third Os site, Os(2) is bonded in a 9-coordinate geometry to two equivalent Nb(3), four equivalent Nb(1), one B(3), and two equivalent B(2) atoms. The Os(2)-B(3) bond length is 2.45 Å. Both Os(2)-B(2) bond lengths are 2.26 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), four equivalent Nb(2), one Os(1), one B(1), and one B(3) atom. The B(1)-B(1) bond length is 1.95 Å. The B(1)-B(3) bond length is 1.89 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(3), two equivalent Os(1), two equivalent Os(2), and two equivalent Os(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), one Os(2), one Os(3), and one B(1) atom.