DOI: 10.17188/1709857
title: Materials Data on Ho5Zr3(Ni4As3)4 by Materials Project

description: Ho5Zr3(Ni4As3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.03–3.33 Å. There are two shorter (2.96 Å) and four longer (3.01 Å) Ho–As bond lengths. In the second Ho site, Ho is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.03–3.33 Å. There are two shorter (2.95 Å) and four longer (3.01 Å) Ho–As bond lengths. In the third Ho site, Ho is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are six shorter (3.21 Å) and three longer (3.24 Å) Ho–Ni bond lengths. All Ho–As bond lengths are 2.97 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–2.98 Å. There are a spread of Zr–As bond distances ranging from 2.64–2.79 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.82–2.98 Å. There are one shorter (2.64 Å) and four longer (2.79 Å) Zr–As bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two Ho, two equivalent Zr, and four As atoms. There are two shorter (2.33 Å) and two longer (2.41 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.41 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are one shorter (2.34 Å) and three longer (2.42 Å) Ni–As bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.52 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ho and three As atoms. All Ni–As bond lengths are 2.26 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Ho and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, one Zr, and six Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, one Zr, and six Ni atoms.