NaFePO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Fe(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing ONa2FeP tetrahedra. In the second O site, O(2) is bonded to two equivalent Na(1), one Fe(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing ONa2FeP tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Fe(1), and one P(1) atom.
NaFePO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. Both Na(1)-O(1) bond lengths are 2.43 Å. Both Na(1)-O(2) bond lengths are 2.62 Å. Both Na(1)-O(3) bond lengths are 2.30 Å. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. The Fe(1)-O(1) bond length is 2.10 Å. The Fe(1)-O(2) bond length is 2.06 Å. Both Fe(1)-O(3) bond lengths are 2.06 Å. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-60°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.56 Å. Both P(1)-O(3) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Fe(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing ONa2FeP tetrahedra. In the second O site, O(2) is bonded to two equivalent Na(1), one Fe(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing ONa2FeP tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Fe(1), and one P(1) atom.