Materials Data on Ti5As3 by Materials Project
Ti5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ti–As bond distances ranging from 2.50–2.87 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to six As atoms. There are a spread of Ti–As bond distances ranging from 2.52–3.00 Å. In the third Ti site, Ti is bonded to five As atoms to form distorted edge-sharing TiAs5 square pyramids. There are a spread of Ti–As bond distances ranging from 2.62–2.66 Å. In the fourth Ti site, Ti is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ti–As bond distances ranging from 2.50–2.77 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to eight Ti atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ti atoms.