Materials Data on Hf5CoAs3 by Materials Project

Abstract

Hf5CoAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded to five As atoms to form distorted edge-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.74–2.76 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five As atoms. The Hf–Co bond length is 2.87 Å. There are a spread of Hf–As bond distances ranging from 2.73–2.80 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to three equivalent Co and four As atoms. There are two shorter (2.70 Å) and one longer (3.04 Å) Hf–Co bond lengths. There are a spread of Hf–As bond distances ranging from 2.73–2.84 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four As atoms. Both Hf–Co bond lengths are 2.54 Å. There are a spread of Hf–As bond distances ranging from 2.74–2.84 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four As atoms. The Hf–Co bond length is 2.60 Å. There are a spread of Hf–As bond distances ranging from 2.75–3.28 Å. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent As atoms. Both Co–As bond lengths are 2.43 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the second As site, As is bonded to seven Hf atoms to form distorted edge-sharing AsHf7 pentagonal bipyramids. In the third As site, As is bonded in a 7-coordinate geometry to eight Hf atoms.