Materials Data on Hf3As by Materials Project

Abstract

Hf3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.82 Å. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.81 Å. In the third Hf site, Hf is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.97 Å) Hf–As bond lengths. In the fourth Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Hf–As bond lengths. In the fifth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.72–2.98 Å. In the sixth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.74–2.95 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Hf atoms.