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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y4V6O21 by Materials Project

Y4V6O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.13–2.58 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.05–2.88 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four YO8 hexagonal bipyramids and edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.14–2.55 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids and edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.53 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of V–O bond distances ranging from 1.89–1.91 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of V–O bond distances ranging from 1.82–1.99 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There is four shorter (1.88 Å) and two longer (1.95 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of V–O bond distances ranging from 1.75–2.05 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.90 Å) and two longer (1.91 Å) V–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent 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 4-coordinate geometry to two Y3+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent V5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4V6O21 by Materials Project

Y4V6O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.09–2.52 Å. In the second Y3+ site, Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.39 Å. In the third Y3+ site, Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.24 Å) and four longer (2.36 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.93 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.22 Å. In the third 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 1.65–2.25 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. There is two shorter (1.74 Å) and four longer (2.18 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.88 Å) and two longer (2.03 Å) V–O bond length. In the sixth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedral tilt angles are 74°. There are a spread of V–O bond distances ranging from 1.69–2.11 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one V5+ atom. In the ninth O2- site, O2- is bonded to two Y3+ and two V5+ atoms to form a mixture of distorted edge and corner-sharing OY2V2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗