Materials Data on Sc2V3Si4 by Materials Project

Abstract

Sc2V3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sc3+ is bonded to seven Si4- atoms to form ScSi7 pentagonal bipyramids that share corners with four equivalent VSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent VSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent VSi6 pentagonal pyramids, faces with two equivalent VSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent VSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sc–Si bond distances ranging from 2.67–2.87 Å. There are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six Si4- atoms to form VSi6 octahedra that share corners with four equivalent VSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent VSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent VSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–Si bond distances ranging from 2.57–2.62 Å. In the second V+3.33+ site, V+3.33+ is bonded to six Si4- atoms to form distorted VSi6 pentagonal pyramids that share corners with three equivalent VSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent VSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent VSi6 pentagonal pyramids, faces with two equivalent VSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of V–Si bond distances ranging from 2.43–2.56 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc3+, five V+3.33+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four V+3.33+, and one Si4- atom.