Materials Data on TaNiP2 by Materials Project

Abstract

TaNiP2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to seven P3- atoms to form distorted TaP7 pentagonal bipyramids that share corners with four equivalent TaP7 pentagonal bipyramids, corners with ten equivalent NiP5 trigonal bipyramids, edges with four equivalent TaP7 pentagonal bipyramids, edges with two equivalent NiP5 trigonal bipyramids, faces with two equivalent TaP7 pentagonal bipyramids, and a faceface with one NiP5 trigonal bipyramid. There are a spread of Ta–P bond distances ranging from 2.52–2.68 Å. Ni1+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with ten equivalent TaP7 pentagonal bipyramids, edges with two equivalent TaP7 pentagonal bipyramids, edges with four equivalent NiP5 trigonal bipyramids, and a faceface with one TaP7 pentagonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four equivalent Ta5+ and two equivalent Ni1+ atoms to form a mixture of distorted corner, edge, and face-sharing PTa4Ni2 pentagonal pyramids. In the second P3- site, P3- is bonded in a 6-coordinate geometry to three equivalent Ta5+ and three equivalent Ni1+ atoms.