Materials Data on Ho10(Ni7As5)3 by Materials Project

Ho10(Ni7As5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eight Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.04–3.22 Å. There are a spread of Ho–As bond distances ranging from 2.99–3.05 Å. In the second Ho site, Ho is bonded to six equivalent Ni and six equivalent As atoms to form face-sharing HoNi6As6 cuboctahedra. All Ho–Ni bond lengths are 3.03 Å. All Ho–As bond lengths are 3.03 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to eight Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.04–3.20 Å. There are four shorter (3.01 Å) and two longer (3.05 Å) Ho–As bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to ten Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.04–3.46 Å. There are four shorter (3.02 Å) and two longer (3.03 Å) Ho–As bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ho and four As atoms. There are a spread of Ni–As bond distances ranging from 2.35–2.43 Å. In the second Ni site, Ni is bonded to four Ho and four As atoms to form a mixture of distorted edge and face-sharing NiHo4As4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.42 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ho and three As atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Ni–As bond lengths. In the fourth Ni site, Ni is bonded to four Ho and four As atoms to form a mixture of distorted edge, face, and corner-sharing NiHo4As4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Ni–As bond lengths. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Ho and three equivalent As atoms. There are one shorter (2.34 Å) and two longer (2.49 Å) Ni–As bond lengths. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ho and three As atoms. There are a spread of Ni–As bond distances ranging from 2.28–2.32 Å. In the seventh Ni site, Ni is bonded to four Ho and four As atoms to form a mixture of distorted edge, face, and corner-sharing NiHo4As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.40 Å. There are five inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six Ho and three Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms.