Materials Data on Ta3As by Materials Project

Abstract

Ta3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.68 Å. In the second Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.69 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.63–3.04 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.63 Å) and one longer (2.68 Å) Ta–As bond lengths. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.67 Å) Ta–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms.