Materials Data on YV3O9 by Materials Project

Abstract

YV3O9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 10-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.50 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.88 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of V–O bond distances ranging from 1.74–2.29 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.95 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of V–O bond distances ranging from 1.74–2.26 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.06 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.49 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.20 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Y3+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two V5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Y3+ and one V5+ atom.