Ba2YCu3O6F crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra, edges with three equivalent O(2)Ba2Y2Cu2 octahedra, and faces with two equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with five equivalent O(3)Ba4Cu2 octahedra, edges with four equivalent O(3)Ba4Cu2 octahedra, and faces with two equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. F(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms.
Ba2YCu3O6F crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms. Both Ba(1)-O(1) bond lengths are 3.01 Å. Both Ba(1)-O(2) bond lengths are 2.92 Å. All Ba(1)-O(3) bond lengths are 2.80 Å. Both Ba(1)-F(1) bond lengths are 3.00 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Y(1)-O(1) bond lengths are 2.45 Å. All Y(1)-O(2) bond lengths are 2.41 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(3) bond length is 2.41 Å. Both Cu(1)-O(1) bond lengths are 1.93 Å. Both Cu(1)-O(2) bond lengths are 2.01 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. Both Cu(2)-O(3) bond lengths are 1.88 Å. Both Cu(2)-F(1) bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra, edges with three equivalent O(2)Ba2Y2Cu2 octahedra, and faces with two equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with five equivalent O(3)Ba4Cu2 octahedra, edges with four equivalent O(3)Ba4Cu2 octahedra, and faces with two equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. F(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms.