DOI: 10.17188/1684319
title: Materials Data on YbV8O16 by Materials Project

description: YbV8O16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Yb3+ is bonded to five O2- atoms to form distorted YbO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and corners with two equivalent YbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Yb–O bond distances ranging from 2.14–2.32 Å. There are eight inequivalent V+3.62+ sites. In the first V+3.62+ site, V+3.62+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. In the second V+3.62+ site, V+3.62+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.88–2.40 Å. In the third V+3.62+ site, V+3.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.48 Å. In the fourth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent YbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of V–O bond distances ranging from 1.77–2.15 Å. In the fifth V+3.62+ site, V+3.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.10 Å. In the sixth V+3.62+ site, V+3.62+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.89–2.18 Å. In the seventh V+3.62+ site, V+3.62+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.93–2.37 Å. In the eighth V+3.62+ site, V+3.62+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one YbO5 trigonal bipyramid and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.73–1.94 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.62+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+3.62+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V+3.62+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.62+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+3.62+ atom. In the sixth O2- site, O2- is bonded to four V+3.62+ atoms to form distorted OV4 trigonal pyramids that share a cornercorner with one OV4 tetrahedra, corners with four OV4 trigonal pyramids, and an edgeedge with one OYb2V2 trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Yb3+ and two V+3.62+ atoms to form distorted OYb2V2 trigonal pyramids that share corners with three OV4 tetrahedra, corners with two equivalent OYb2V2 trigonal pyramids, and edges with three OV4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four V+3.62+ atoms to form corner-sharing OV4 tetrahedra. In the ninth O2- site, O2- is bonded to one Yb3+ and three V+3.62+ atoms to form OYbV3 tetrahedra that share corners with two equivalent OYbV3 tetrahedra and corners with three OYb2V2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three V+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.62+ atoms. In the fourteenth O2- site, O2- is bonded to one Yb3+ and three V+3.62+ atoms to form distorted OYbV3 trigonal pyramids that share a cornercorner with one OYbV3 tetrahedra, corners with four OV4 trigonal pyramids, and edges with two equivalent OYb2V2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one V+3.62+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.62+ atoms.