Materials Data on Ta2As by Materials Project

Abstract

Ta2As crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to five As atoms to form distorted edge-sharing TaAs5 trigonal bipyramids. There are a spread of Ta–As bond distances ranging from 2.60–2.63 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.66–2.86 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three As atoms. There are two shorter (2.59 Å) and one longer (2.71 Å) Ta–As bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Ta–As bond distances ranging from 2.63–2.77 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Ta–As bond distances ranging from 2.65–3.14 Å. There are three 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. In the third As site, As is bonded to seven Ta atoms to form distorted edge-sharing AsTa7 pentagonal bipyramids.