Zr3NbCr4F24 is alpha Rhenium trioxide-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one F(1), one F(13), one F(17), one F(5), and two equivalent F(11) atoms to form ZrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with two equivalent Cr(2)F6 octahedra, and corners with two equivalent Cr(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Zr site, Zr(2) is bonded to one F(16), one F(20), one F(4), one F(8), and two equivalent F(10) atoms to form ZrF6 octahedra that share corners with two equivalent Cr(2)F6 octahedra, corners with two equivalent Cr(3)F6 octahedra, and corners with two equivalent Cr(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Zr site, Zr(3) is bonded to one F(15), one F(19), one F(3), one F(7), and two equivalent F(9) atoms to form ZrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with two equivalent Cr(3)F6 octahedra, and corners with two equivalent Cr(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Nb(1) is bonded to one F(14), one F(18), one F(2), one F(6), and two equivalent F(12) atoms to form NbF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with two equivalent Cr(2)F6 octahedra, and corners with two equivalent Cr(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-18°. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one F(13), one F(18), one F(2), one F(5), and two equivalent F(9) atoms to form CrF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra, corners with two equivalent Zr(3)F6 octahedra, and corners with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-18°. In the second Cr site, Cr(2) is bonded to one F(1), one F(14), one F(17), one F(6), and two equivalent F(10) atoms to form CrF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra, corners with two equivalent Zr(2)F6 octahedra, and corners with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the third Cr site, Cr(3) is bonded to one F(15), one F(20), one F(4), one F(7), and two equivalent F(11) atoms to form CrF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra, corners with two equivalent Zr(2)F6 octahedra, and corners with two equivalent Zr(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth Cr site, Cr(4) is bonded to one F(16), one F(19), one F(3), one F(8), and two equivalent F(12) atoms to form CrF6 octahedra that share corners with two equivalent Zr(2)F6 octahedra, corners with two equivalent Zr(3)F6 octahedra, and corners with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Zr(1) and one Cr(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Zr(3) and one Cr(4) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Zr(2) and one Cr(3) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Zr(1) and one Cr(1) atom. In the sixth F site, F(6) is bonded in a distorted linear geometry to one Nb(1) and one Cr(2) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Zr(3) and one Cr(3) atom. In the eighth F site, F(8) is bonded in a linear geometry to one Zr(2) and one Cr(4) atom. In the ninth F site, F(9) is bonded in a linear geometry to one Zr(3) and one Cr(1) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Zr(2) and one Cr(2) atom. In the eleventh F site, F(11) is bonded in a linear geometry to one Zr(1) and one Cr(3) atom. In the twelfth F site, F(12) is bonded in a linear geometry to one Nb(1) and one Cr(4) atom. In the thirteenth F site, F(13) is bonded in a linear geometry to one Zr(1) and one Cr(1) atom. In the fourteenth F site, F(14) is bonded in a linear geometry to one Nb(1) and one Cr(2) atom. In the fifteenth F site, F(15) is bonded in a linear geometry to one Zr(3) and one Cr(3) atom. In the sixteenth F site, F(16) is bonded in a linear geometry to one Zr(2) and one Cr(4) atom. In the seventeenth F site, F(17) is bonded in a linear geometry to one Zr(1) and one Cr(2) atom. In the eighteenth F site, F(18) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the nineteenth F site, F(19) is bonded in a linear geometry to one Zr(3) and one Cr(4) atom. In the twentieth F site, F(20) is bonded in a linear geometry to one Zr(2) and one Cr(3) atom.
Zr3NbCr4F24 is alpha Rhenium trioxide-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one F(1), one F(13), one F(17), one F(5), and two equivalent F(11) atoms to form ZrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with two equivalent Cr(2)F6 octahedra, and corners with two equivalent Cr(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Zr(1)-F(1) bond length is 1.98 Å. The Zr(1)-F(13) bond length is 2.05 Å. The Zr(1)-F(17) bond length is 2.06 Å. The Zr(1)-F(5) bond length is 1.98 Å. Both Zr(1)-F(11) bond lengths are 2.02 Å. In the second Zr site, Zr(2) is bonded to one F(16), one F(20), one F(4), one F(8), and two equivalent F(10) atoms to form ZrF6 octahedra that share corners with two equivalent Cr(2)F6 octahedra, corners with two equivalent Cr(3)F6 octahedra, and corners with two equivalent Cr(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Zr(2)-F(16) bond length is 2.04 Å. The Zr(2)-F(20) bond length is 2.05 Å. The Zr(2)-F(4) bond length is 1.97 Å. The Zr(2)-F(8) bond length is 1.97 Å. Both Zr(2)-F(10) bond lengths are 2.03 Å. In the third Zr site, Zr(3) is bonded to one F(15), one F(19), one F(3), one F(7), and two equivalent F(9) atoms to form ZrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with two equivalent Cr(3)F6 octahedra, and corners with two equivalent Cr(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Zr(3)-F(15) bond length is 2.05 Å. The Zr(3)-F(19) bond length is 2.04 Å. The Zr(3)-F(3) bond length is 1.96 Å. The Zr(3)-F(7) bond length is 1.98 Å. Both Zr(3)-F(9) bond lengths are 2.03 Å. Nb(1) is bonded to one F(14), one F(18), one F(2), one F(6), and two equivalent F(12) atoms to form NbF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with two equivalent Cr(2)F6 octahedra, and corners with two equivalent Cr(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-18°. The Nb(1)-F(14) bond length is 2.06 Å. The Nb(1)-F(18) bond length is 2.06 Å. The Nb(1)-F(2) bond length is 1.96 Å. The Nb(1)-F(6) bond length is 1.96 Å. Both Nb(1)-F(12) bond lengths are 2.04 Å. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one F(13), one F(18), one F(2), one F(5), and two equivalent F(9) atoms to form CrF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra, corners with two equivalent Zr(3)F6 octahedra, and corners with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-18°. The Cr(1)-F(13) bond length is 1.99 Å. The Cr(1)-F(18) bond length is 1.98 Å. The Cr(1)-F(2) bond length is 2.25 Å. The Cr(1)-F(5) bond length is 2.27 Å. Both Cr(1)-F(9) bond lengths are 2.00 Å. In the second Cr site, Cr(2) is bonded to one F(1), one F(14), one F(17), one F(6), and two equivalent F(10) atoms to form CrF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra, corners with two equivalent Zr(2)F6 octahedra, and corners with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. The Cr(2)-F(1) bond length is 2.25 Å. The Cr(2)-F(14) bond length is 1.97 Å. The Cr(2)-F(17) bond length is 2.00 Å. The Cr(2)-F(6) bond length is 2.28 Å. Both Cr(2)-F(10) bond lengths are 2.00 Å. In the third Cr site, Cr(3) is bonded to one F(15), one F(20), one F(4), one F(7), and two equivalent F(11) atoms to form CrF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra, corners with two equivalent Zr(2)F6 octahedra, and corners with two equivalent Zr(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Cr(3)-F(15) bond length is 1.98 Å. The Cr(3)-F(20) bond length is 1.99 Å. The Cr(3)-F(4) bond length is 2.25 Å. The Cr(3)-F(7) bond length is 2.27 Å. Both Cr(3)-F(11) bond lengths are 2.01 Å. In the fourth Cr site, Cr(4) is bonded to one F(16), one F(19), one F(3), one F(8), and two equivalent F(12) atoms to form CrF6 octahedra that share corners with two equivalent Zr(2)F6 octahedra, corners with two equivalent Zr(3)F6 octahedra, and corners with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Cr(4)-F(16) bond length is 1.99 Å. The Cr(4)-F(19) bond length is 1.99 Å. The Cr(4)-F(3) bond length is 2.26 Å. The Cr(4)-F(8) bond length is 2.26 Å. Both Cr(4)-F(12) bond lengths are 1.99 Å. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Zr(1) and one Cr(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Zr(3) and one Cr(4) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Zr(2) and one Cr(3) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Zr(1) and one Cr(1) atom. In the sixth F site, F(6) is bonded in a distorted linear geometry to one Nb(1) and one Cr(2) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Zr(3) and one Cr(3) atom. In the eighth F site, F(8) is bonded in a linear geometry to one Zr(2) and one Cr(4) atom. In the ninth F site, F(9) is bonded in a linear geometry to one Zr(3) and one Cr(1) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Zr(2) and one Cr(2) atom. In the eleventh F site, F(11) is bonded in a linear geometry to one Zr(1) and one Cr(3) atom. In the twelfth F site, F(12) is bonded in a linear geometry to one Nb(1) and one Cr(4) atom. In the thirteenth F site, F(13) is bonded in a linear geometry to one Zr(1) and one Cr(1) atom. In the fourteenth F site, F(14) is bonded in a linear geometry to one Nb(1) and one Cr(2) atom. In the fifteenth F site, F(15) is bonded in a linear geometry to one Zr(3) and one Cr(3) atom. In the sixteenth F site, F(16) is bonded in a linear geometry to one Zr(2) and one Cr(4) atom. In the seventeenth F site, F(17) is bonded in a linear geometry to one Zr(1) and one Cr(2) atom. In the eighteenth F site, F(18) is bonded in a linear geometry to one Nb(1) and one Cr(1) atom. In the nineteenth F site, F(19) is bonded in a linear geometry to one Zr(3) and one Cr(4) atom. In the twentieth F site, F(20) is bonded in a linear geometry to one Zr(2) and one Cr(3) atom.