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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V5Si3 by Materials Project

V5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing VSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.49–2.72 Å. In the second V+2.40+ site, V+2.40+ is bonded in a distorted hexagonal planar geometry to two equivalent V+2.40+ and four equivalent Si4- atoms. Both V–V bond lengths are 2.36 Å. All V–Si bond lengths are 2.51 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten V+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent V+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5Si3 by Materials Project

V5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to five equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing VSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.46–2.65 Å. In the second V+2.40+ site, V+2.40+ is bonded in a 6-coordinate geometry to two equivalent V+2.40+ and six equivalent Si4- atoms. Both V–V bond lengths are 2.42 Å. All V–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to nine V+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5Si3 by Materials Project

V5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six Si4- atoms to form VSi6 octahedra that share corners with six equivalent VSi6 octahedra, corners with sixteen equivalent VSi5 trigonal bipyramids, and faces with eight equivalent VSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–50°. There are four shorter (2.42 Å) and two longer (2.76 Å) V–Si bond lengths. In the second V+2.40+ site, V+2.40+ is bonded to five Si4- atoms to form VSi5 trigonal bipyramids that share corners with four equivalent VSi6 octahedra, corners with twelve equivalent VSi5 trigonal bipyramids, edges with seven equivalent VSi5 trigonal bipyramids, faces with two equivalent VSi6 octahedra, and a faceface with one VSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of V–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten V+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight V+2.40+ and one Si4- atom. The Si–Si bond length is 2.32 Å.

36 MATERIALS SCIENCE↗