ZrNbB2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent Nb(1), three equivalent B(2), and four equivalent B(1) atoms. Nb(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), three equivalent B(1), and four equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1), three equivalent Nb(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), four equivalent Nb(1), and two equivalent B(1) atoms.
ZrNbB2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent Nb(1), three equivalent B(2), and four equivalent B(1) atoms. All Zr(1)-Nb(1) bond lengths are 3.05 Å. There are two shorter (2.56 Å) and one longer (2.70 Å) Zr(1)-B(2) bond length. All Zr(1)-B(1) bond lengths are 2.52 Å. Nb(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), three equivalent B(1), and four equivalent B(2) atoms. There are two shorter (2.42 Å) and one longer (2.88 Å) Nb(1)-B(1) bond length. All Nb(1)-B(2) bond lengths are 2.45 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1), three equivalent Nb(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 1.87 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), four equivalent Nb(1), and two equivalent B(1) atoms.