DOI: 10.17188/1681376
title: Materials Data on V5Si6W5 by Materials Project

description: V5W5Si6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six Si4- atoms to form distorted VSi6 pentagonal pyramids that share corners with five WSi6 pentagonal pyramids, corners with six VSi6 pentagonal pyramids, corners with four equivalent WSi4 tetrahedra, edges with three equivalent VSi6 pentagonal pyramids, edges with two equivalent WSi4 tetrahedra, faces with two equivalent VSi6 pentagonal pyramids, and faces with three WSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.47–2.84 Å. In the second V+2.80+ site, V+2.80+ is bonded to six Si4- atoms to form distorted VSi6 pentagonal pyramids that share corners with five WSi6 pentagonal pyramids, corners with six VSi6 pentagonal pyramids, corners with four equivalent WSi4 tetrahedra, edges with three equivalent VSi6 pentagonal pyramids, edges with two equivalent WSi4 tetrahedra, faces with two equivalent VSi6 pentagonal pyramids, and faces with three WSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.48–2.82 Å. In the third V+2.80+ site, V+2.80+ is bonded to six Si4- atoms to form distorted VSi6 pentagonal pyramids that share corners with four WSi6 pentagonal pyramids, corners with six VSi6 pentagonal pyramids, corners with four equivalent WSi4 tetrahedra, edges with three equivalent VSi6 pentagonal pyramids, edges with two equivalent WSi4 tetrahedra, faces with two equivalent VSi6 pentagonal pyramids, and faces with two WSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.49–2.82 Å. In the fourth V+2.80+ site, V+2.80+ is bonded to six Si4- atoms to form distorted VSi6 pentagonal pyramids that share corners with four WSi6 pentagonal pyramids, corners with six VSi6 pentagonal pyramids, corners with four equivalent WSi4 tetrahedra, edges with three equivalent VSi6 pentagonal pyramids, edges with two equivalent WSi4 tetrahedra, faces with two equivalent VSi6 pentagonal pyramids, and faces with two WSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.50–2.81 Å. In the fifth V+2.80+ site, V+2.80+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of V–Si bond distances ranging from 2.45–2.83 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of W–Si bond distances ranging from 2.48–2.85 Å. In the second W2+ site, W2+ is bonded to six Si4- atoms to form distorted WSi6 pentagonal pyramids that share corners with two equivalent WSi6 pentagonal pyramids, corners with nine VSi6 pentagonal pyramids, corners with four equivalent WSi4 tetrahedra, edges with three equivalent WSi6 pentagonal pyramids, edges with two equivalent WSi4 tetrahedra, and faces with five VSi6 pentagonal pyramids. There are a spread of W–Si bond distances ranging from 2.50–2.84 Å. In the third W2+ site, W2+ is bonded to six Si4- atoms to form distorted WSi6 pentagonal pyramids that share corners with two equivalent WSi6 pentagonal pyramids, corners with nine VSi6 pentagonal pyramids, corners with four equivalent WSi4 tetrahedra, edges with three equivalent WSi6 pentagonal pyramids, edges with two equivalent WSi4 tetrahedra, and faces with five VSi6 pentagonal pyramids. There are a spread of W–Si bond distances ranging from 2.48–2.82 Å. In the fourth W2+ site, W2+ is bonded to four Si4- atoms to form WSi4 tetrahedra that share corners with four WSi6 pentagonal pyramids, corners with eight VSi6 pentagonal pyramids, edges with two WSi6 pentagonal pyramids, edges with four VSi6 pentagonal pyramids, and edges with two equivalent WSi4 tetrahedra. There are a spread of W–Si bond distances ranging from 2.59–2.62 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to five V+2.80+, three W2+, and two equivalent Si4- atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six V+2.80+ and four W2+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to five V+2.80+ and five W2+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to five V+2.80+ and five W2+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to four V+2.80+ and six W2+ atoms.