DOI: 10.17188/1678539
title: Materials Data on Nd5Zr3(Ni4As3)4 by Materials Project

description: Nd5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded to six As3- atoms to form distorted NdAs6 pentagonal pyramids that share corners with four equivalent NdAs6 pentagonal pyramids, corners with two equivalent ZrAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with two equivalent NdAs6 pentagonal pyramids, edges with eight NiAs4 tetrahedra, and faces with two equivalent NdAs6 pentagonal pyramids. There are two shorter (2.99 Å) and four longer (3.08 Å) Nd–As bond lengths. In the second Nd+2.80+ site, Nd+2.80+ is bonded to six equivalent As3- atoms to form distorted NdAs6 pentagonal pyramids that share corners with six equivalent ZrAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent ZrAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent NdAs6 pentagonal pyramids. All Nd–As bond lengths are 3.04 Å. Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 square pyramids that share corners with six NdAs6 pentagonal pyramids, corners with ten NiAs4 tetrahedra, edges with two equivalent NdAs6 pentagonal pyramids, edges with two equivalent ZrAs5 square pyramids, and edges with eight NiAs4 tetrahedra. There are one shorter (2.65 Å) and four longer (2.81 Å) Zr–As bond lengths. There are four inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with eight NdAs6 pentagonal pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent NdAs6 pentagonal pyramids, edges with two equivalent ZrAs5 square pyramids, and edges with four equivalent NiAs4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.38 Å) Ni–As bond lengths. In the second Ni1+ site, Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four NdAs6 pentagonal pyramids, corners with three equivalent ZrAs5 square pyramids, corners with eight NiAs4 tetrahedra, edges with three NdAs6 pentagonal pyramids, an edgeedge with one ZrAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.43 Å. In the third Ni1+ site, Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent NdAs6 pentagonal pyramids, corners with two equivalent ZrAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three NdAs6 pentagonal pyramids, edges with two equivalent ZrAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.43–2.53 Å. In the fourth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.30 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Nd+2.80+, one Zr2+, and six Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Nd+2.80+ and five Ni1+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Nd+2.80+, two equivalent Zr2+, and five Ni1+ atoms.