Materials Data on LaNiAs by Materials Project

LaNiAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing LaAs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All La–As bond lengths are 3.19 Å. In the second La2+ site, La2+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing LaAs6 octahedra. All La–As bond lengths are 3.16 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.43 Å. As3- is bonded in a 3-coordinate geometry to six La2+ and three equivalent Ni1+ atoms.