Materials Data on Ti2Be17 by Materials Project

Abstract

Be17Ti2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 1-coordinate geometry to thirteen Be and one Ti atom. There are a spread of Be–Be bond distances ranging from 2.12–2.41 Å. The Be–Ti bond length is 2.55 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Ti atoms. There are four shorter (2.11 Å) and four longer (2.14 Å) Be–Be bond lengths. Both Be–Ti bond lengths are 2.79 Å. In the third Be site, Be is bonded to ten Be and two equivalent Ti atoms to form a mixture of distorted face, edge, and corner-sharing BeTi2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.25 Å. Both Be–Ti bond lengths are 2.60 Å. In the fourth Be site, Be is bonded in a 12-coordinate geometry to nine Be and three equivalent Ti atoms. Both Be–Be bond lengths are 2.10 Å. There are a spread of Be–Ti bond distances ranging from 2.66–2.81 Å. Ti is bonded in a 1-coordinate geometry to nineteen Be atoms.