NbO2F is alpha Rhenium trioxide-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), two equivalent O(3), one F(2), and two equivalent F(1) atoms to form NbO3F3 octahedra that share corners with two equivalent Nb(1)O3F3 octahedra and corners with four equivalent Nb(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Nb site, Nb(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(2) atom to form NbO5F octahedra that share corners with two equivalent Nb(2)O5F octahedra and corners with four equivalent Nb(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom.
NbO2F is alpha Rhenium trioxide-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), two equivalent O(3), one F(2), and two equivalent F(1) atoms to form NbO3F3 octahedra that share corners with two equivalent Nb(1)O3F3 octahedra and corners with four equivalent Nb(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-13°. The Nb(1)-O(2) bond length is 1.84 Å. Both Nb(1)-O(3) bond lengths are 1.93 Å. The Nb(1)-F(2) bond length is 2.20 Å. Both Nb(1)-F(1) bond lengths are 2.02 Å. In the second Nb site, Nb(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(2) atom to form NbO5F octahedra that share corners with two equivalent Nb(2)O5F octahedra and corners with four equivalent Nb(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Nb(2)-O(2) bond length is 2.02 Å. Both Nb(2)-O(1) bond lengths are 2.00 Å. Both Nb(2)-O(3) bond lengths are 1.99 Å. The Nb(2)-F(2) bond length is 2.10 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom.