DOI: 10.17188/1273786
title: Materials Data on Ho2(Ni5B2)3 by Materials Project

description: Ho2(Ni5B2)3 crystallizes in the monoclinic P2_1/c 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 sixteen Ni and four B atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.14 Å. There are a spread of Ho–B bond distances ranging from 2.82–3.11 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to fourteen Ni and three B atoms. There are a spread of Ho–Ni bond distances ranging from 2.80–3.16 Å. There are a spread of Ho–B bond distances ranging from 2.69–3.00 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to fourteen Ni and four B atoms. There are a spread of Ho–Ni bond distances ranging from 2.65–3.16 Å. There are a spread of Ho–B bond distances ranging from 2.82–2.93 Å. There are twenty-three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to two Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.36 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ho and two B atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.25 Å. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to two Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.13–2.34 Å. In the fifth Ni site, Ni is bonded in a distorted water-like geometry to three Ho and two equivalent B atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the sixth Ni site, Ni is bonded in a 5-coordinate geometry to two equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.08 Å. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to two Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.10 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.11–2.27 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to two Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.12 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.93–1.98 Å. In the eleventh Ni site, Ni is bonded in a 3-coordinate geometry to two Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.05 Å. In the twelfth Ni site, Ni is bonded in a 1-coordinate geometry to two equivalent Ho and two B atoms. There are one shorter (2.05 Å) and one longer (2.25 Å) Ni–B bond lengths. In the thirteenth Ni site, Ni is bonded in a 5-coordinate geometry to two Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.15 Å. In the fourteenth Ni site, Ni is bonded in a 2-coordinate geometry to two Ho and two B atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fifteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.11 Å. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent B atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Ni–B bond lengths. In the seventeenth Ni site, Ni is bonded in a 2-coordinate geometry to one Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.30 Å. In the eighteenth Ni site, Ni is bonded in a 4-coordinate geometry to one Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.29 Å. In the nineteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.13 Å. In the twentieth Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.17 Å. In the twenty-first Ni site, Ni is bonded in a 1-coordinate geometry to two Ho and one B atom. The Ni–B bond length is 2.01 Å. In the twenty-second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ho and four B atoms. There are two shorter (2.06 Å) and two longer (2.27 Å) Ni–B bond lengths. In the twenty-third Ni site, Ni is bonded in a 2-coordinate geometry to two Ho and two B atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Ni–B bond lengths. There are nine inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two Ho and seven Ni atoms. In the second B site, B is bonded in a 9-coordinate geometry to eight Ni and one B atom. The B–B bond length is 1.80 Å. In the third B site, B is bonded in a 7-coordinate geometry to two equivalent Ho and six Ni atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to eight Ni and one B atom. In the fifth B site, B is bonded in a 7-coordinate geometry to one Ho and seven Ni atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ni atoms. In the seventh B site, B is bonded in a 7-coordinate geometry to one Ho and seven Ni atoms. In the eighth B site, B is bonded in a 7-coordinate geometry to two Ho and seven Ni atoms. In the ninth B site, B is bonded in a 8-coordinate geometry to one Ho and seven Ni atoms.