NaCuF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent F(2), two equivalent F(3), and three equivalent F(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded to two equivalent Na(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Na(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 tetrahedra.
NaCuF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent F(2), two equivalent F(3), and three equivalent F(1) atoms. There is one shorter (2.27 Å) and one longer (2.43 Å) Na(1)-F(2) bond length. There is one shorter (2.24 Å) and one longer (2.30 Å) Na(1)-F(3) bond length. There are a spread of Na(1)-F(1) bond distances ranging from 2.30-2.64 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. Both Cu(1)-F(1) bond lengths are 1.92 Å. Both Cu(1)-F(2) bond lengths are 1.92 Å. Both Cu(1)-F(3) bond lengths are 2.26 Å. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. Both Cu(2)-F(1) bond lengths are 2.08 Å. Both Cu(2)-F(2) bond lengths are 2.10 Å. Both Cu(2)-F(3) bond lengths are 1.88 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded to two equivalent Na(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Na(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 tetrahedra.