DOI: 10.17188/1677124
title: Materials Data on Y2(Ni5B2)3 by Materials Project

description: Y2(Ni5B2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to fourteen Ni and four B atoms. There are a spread of Y–Ni bond distances ranging from 2.67–3.14 Å. There are a spread of Y–B bond distances ranging from 2.83–2.94 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to sixteen Ni and four B atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.16 Å. There are a spread of Y–B bond distances ranging from 2.83–3.14 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to seventeen Ni and five B atoms. There are a spread of Y–Ni bond distances ranging from 2.83–3.54 Å. There are a spread of Y–B bond distances ranging from 2.69–3.11 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 Y 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 Y and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.20 Å. In the third Ni site, Ni is bonded in a distorted water-like geometry to two Y 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 Y and three B atoms. There are two shorter (2.03 Å) and one longer (2.07 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to two Y and four B atoms. There are a spread of Ni–B bond distances ranging from 2.13–2.29 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Y and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent B atoms. There are one shorter (2.03 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 Y and two B atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Ni–B bond lengths. In the ninth Ni site, Ni is bonded in a 5-coordinate geometry to two Y and four B atoms. There are a spread of Ni–B bond distances ranging from 2.13–2.35 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Y and four B atoms. There are a spread of Ni–B bond distances ranging from 2.09–2.38 Å. In the eleventh Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Y 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 Y and two B atoms. There are one shorter (2.06 Å) and one longer (2.22 Å) Ni–B bond lengths. In the thirteenth Ni site, Ni is bonded in a 1-coordinate geometry to two Y 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 Y and three B atoms. There are a spread of Ni–B bond distances ranging from 2.00–2.25 Å. In the fifteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Y and three B atoms. There are a spread of Ni–B bond distances ranging from 2.09–2.12 Å. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to two Y and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.31 Å. In the seventeenth Ni site, Ni is bonded in a 5-coordinate geometry to two Y and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.16 Å. In the eighteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Y and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.12 Å. In the nineteenth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Y and two B atoms. There are one shorter (2.09 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 Y and three B atoms. There are a spread of Ni–B bond distances ranging from 1.94–2.06 Å. In the twenty-first Ni site, Ni is bonded in a 3-coordinate geometry to three Y and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. In the twenty-second Ni site, Ni is bonded in a distorted water-like geometry to three Y and two equivalent B atoms. There are one shorter (2.03 Å) and one longer (2.07 Å) Ni–B bond lengths. In the twenty-third Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Y and three B atoms. There are a spread of Ni–B bond distances ranging from 1.93–1.99 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 Y and seven Ni atoms. In the fourth B site, B is bonded in a 7-coordinate geometry to two Y and seven Ni atoms. In the fifth B site, B is bonded in a 7-coordinate geometry to two equivalent Y and seven Ni atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to two Y and seven Ni atoms. In the seventh B site, B is bonded in a 8-coordinate geometry to one Y and seven Ni atoms. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Y and six Ni atoms. In the ninth B site, B is bonded in a 7-coordinate geometry to two equivalent Y and seven Ni atoms.