Materials Data on AlSi3W2 by Materials Project

Abstract

W2AlSi3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are five shorter (2.60 Å) and one longer (2.81 Å) W–Si bond lengths. In the second W+4.50+ site, W+4.50+ is bonded in a distorted q6 geometry to nine Si4- atoms. There are a spread of W–Si bond distances ranging from 2.64–2.68 Å. Al3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are four shorter (2.66 Å) and one longer (2.70 Å) Al–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to five W+4.50+ and five Si4- atoms. There are four shorter (2.66 Å) and one longer (2.68 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to five W+4.50+, four equivalent Al3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to five W+4.50+, one Al3+, and four equivalent Si4- atoms.