NbV3Cu2(PO4)6 crystallizes in the trigonal R3 space group. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-41°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom.
NbV3Cu2(PO4)6 crystallizes in the trigonal R3 space group. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Nb(1)-O(3) bond lengths are 1.98 Å. All Nb(1)-O(6) bond lengths are 2.03 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All V(1)-O(4) bond lengths are 2.00 Å. All V(1)-O(8) bond lengths are 1.93 Å. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All V(2)-O(2) bond lengths are 2.01 Å. All V(2)-O(5) bond lengths are 1.93 Å. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All V(3)-O(1) bond lengths are 1.94 Å. All V(3)-O(7) bond lengths are 2.00 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Cu(1)-O(2) bond lengths are 2.28 Å. All Cu(1)-O(6) bond lengths are 2.41 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. All Cu(2)-O(4) bond lengths are 2.33 Å. All Cu(2)-O(7) bond lengths are 2.33 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-41°. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.53 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom.