Materials Data on V2ZnO4 by Materials Project

Abstract

ZnV2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the third V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of V–O bond distances ranging from 1.94–1.97 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four VO4 tetrahedra, edges with three VO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fifth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of V–O bond distances ranging from 1.93–1.97 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the eighth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the ninth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five VO4 tetrahedra, edges with three VO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the tenth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.94–2.00 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the twelfth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.96 Å) and one longer (2.00 Å) V–O bond length. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three VO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four VO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.22 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five VO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the fifth O2- site, O2- is bonded to two V3+ and two Zn2+ atoms to form distorted OV2Zn2 trigonal pyramids that share corners with two OV2Zn2 trigonal pyramids and edges with two OV3Zn trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom.