DOI: 10.17188/1722585
title: Materials Data on Yb5Zr3(Ni4As3)4 by Materials Project

description: Yb5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with four equivalent YbAs6 pentagonal pyramids, corners with two equivalent ZrAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with eight NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. There are two shorter (2.94 Å) and four longer (3.01 Å) Yb–As bond lengths. In the second Yb2+ site, Yb2+ is bonded to six equivalent As3- atoms to form distorted YbAs6 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 YbAs6 pentagonal pyramids. All Yb–As bond lengths are 2.98 Å. Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 square pyramids that share corners with six YbAs6 pentagonal pyramids, corners with ten NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with two equivalent ZrAs5 square pyramids, and edges with eight NiAs4 tetrahedra. There are one shorter (2.67 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with eight YbAs6 pentagonal pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with two equivalent ZrAs5 square pyramids, and edges with four equivalent NiAs4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.41 Å) Ni–As bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four YbAs6 pentagonal pyramids, corners with three equivalent ZrAs5 square pyramids, corners with eight NiAs4 tetrahedra, edges with three YbAs6 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 2.32–2.42 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent YbAs6 pentagonal pyramids, corners with two equivalent ZrAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three YbAs6 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 2.38–2.52 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.27 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, one Zr2+, and six Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, two equivalent Zr2+, and five Ni+1.25+ atoms.