Materials Data on V3(O2F)2 by Materials Project

Abstract

V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There is two shorter (1.90 Å) and two longer (1.91 Å) V–O bond length. Both V–F bond lengths are 2.14 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of V–O bond distances ranging from 2.00–2.02 Å. Both V–F bond lengths are 2.02 Å. In the third V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (1.98 Å) and two longer (2.03 Å) V–O bond lengths. Both V–F bond lengths are 2.10 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are two shorter (1.99 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.10 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are two shorter (2.00 Å) and two longer (2.01 Å) V–O bond lengths. Both V–F bond lengths are 2.02 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. All V–O bond lengths are 1.90 Å. Both V–F bond lengths are 2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms.