Materials Data on Ta2P by Materials Project

Abstract

Ta2P 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 in a distorted T-shaped geometry to three P atoms. There are a spread of Ta–P bond distances ranging from 2.57–2.75 Å. In the second Ta site, Ta is bonded to five P atoms to form distorted edge-sharing TaP5 trigonal bipyramids. There are a spread of Ta–P bond distances ranging from 2.50–2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.49–2.73 Å. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.51 Å) and one longer (2.64 Å) Ta–P bond lengths. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.56–3.05 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Ta–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the second P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the third P site, P is bonded in a 9-coordinate geometry to nine Ta atoms.