Materials Data on VAg2O3F by Materials Project
VAg2O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.71–2.00 Å. There are one shorter (2.04 Å) and one longer (2.13 Å) V–F bond lengths. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.70 Å. There are a spread of Ag–F bond distances ranging from 2.49–2.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ag–O bond distances ranging from 2.25–2.85 Å. The Ag–F bond length is 2.55 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.56 Å. There are one shorter (2.54 Å) and one longer (2.95 Å) Ag–F bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.70 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Ag–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and two Ag1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one V5+ and four Ag1+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to one V5+ and four Ag1+ atoms.