Materials Data on Ti2Be17 by Materials Project

Abstract

Be17Ti2 crystallizes in the hexagonal P6_3/mmc 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 2.52 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ti atoms to form a mixture of distorted edge, corner, and face-sharing BeTi2Be10 cuboctahedra. There are four shorter (2.11 Å) and four longer (2.13 Å) Be–Be bond lengths. Both Be–Ti bond lengths are 2.77 Å. In the third Be site, Be is bonded to ten Be and two Ti atoms to form a mixture of distorted edge, corner, and face-sharing BeTi2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.25 Å. There are one shorter (2.58 Å) and one longer (2.61 Å) Be–Ti bond lengths. In the fourth Be site, Be is bonded in a 12-coordinate geometry to nine Be and three Ti atoms. Both Be–Be bond lengths are 2.10 Å. There are a spread of Be–Ti bond distances ranging from 2.68–2.82 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eighteen Be atoms. In the second Ti site, Ti is bonded in a 8-coordinate geometry to twenty Be atoms.