NbAsO4 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-48°. As(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent As(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one As(1) atom.
NbAsO4 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-48°. The Nb(1)-O(3) bond length is 2.26 Å. The Nb(1)-O(4) bond length is 1.98 Å. There is one shorter (1.89 Å) and one longer (2.12 Å) Nb(1)-O(1) bond length. There is one shorter (1.86 Å) and one longer (2.10 Å) Nb(1)-O(2) bond length. As(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. The As(1)-O(4) bond length is 1.81 Å. There is one shorter (1.91 Å) and one longer (1.92 Å) As(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent As(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one As(1) atom.