DOI: 10.17188/1732968
title: Materials Data on Dy2(Ni5B2)3 by Materials Project

description: Dy2(Ni5B2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ni and four B atoms. There are a spread of Dy–Ni bond distances ranging from 2.66–3.14 Å. There are a spread of Dy–B bond distances ranging from 2.83–2.93 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to sixteen Ni and four B atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.15 Å. There are a spread of Dy–B bond distances ranging from 2.83–3.10 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to fifteen Ni and five B atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.19 Å. There are a spread of Dy–B bond distances ranging from 2.70–3.09 Å. There are twenty-three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to two equivalent Dy and four B atoms. There are two shorter (2.06 Å) and two longer (2.27 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.17 Å. In the third Ni site, Ni is bonded in a distorted water-like geometry to two Dy and two B atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to two equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.00–2.08 Å. In the fifth Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to one Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.27 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.11 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent B atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 2-coordinate geometry to two Dy and two B atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Ni–B bond lengths. In the ninth Ni site, Ni is bonded in a 5-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.32 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.37 Å. In the eleventh Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.11–2.26 Å. In the twelfth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Dy and two B atoms. There are one shorter (2.05 Å) and one longer (2.21 Å) Ni–B bond lengths. In the thirteenth Ni site, Ni is bonded in a 1-coordinate geometry to two Dy and one B atom. The Ni–B bond length is 2.01 Å. In the fourteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.24 Å. In the fifteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Ni–B bond lengths. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to one Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.30 Å. In the seventeenth Ni site, Ni is bonded in a 5-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.17 Å. In the eighteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.11 Å. In the nineteenth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Dy and two B atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Ni–B bond lengths. In the twentieth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.06 Å. In the twenty-first Ni site, Ni is bonded in a 3-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the twenty-second Ni site, Ni is bonded in a distorted L-shaped geometry to three Dy and two equivalent B atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Ni–B bond lengths. In the twenty-third Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–1.99 Å. There are nine inequivalent B sites. In the first 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 second B site, B is bonded in a 9-coordinate geometry to eight Ni and one B atom. In the third B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the fourth B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the fifth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and seven Ni atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the seventh B site, B is bonded in a 8-coordinate geometry to one Dy and seven Ni atoms. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and six Ni atoms. In the ninth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and seven Ni atoms.