DOI: 10.17188/1662974
title: Materials Data on Y2Cu5Ni12 by Materials Project

description: Y2Ni12Cu5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.88–3.22 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to twelve Ni and eight Cu atoms. There are a spread of Y–Ni bond distances ranging from 2.97–3.08 Å. There are a spread of Y–Cu bond distances ranging from 2.89–3.15 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three Y, six Ni, and three Cu atoms to form distorted NiY3Cu3Ni6 cuboctahedra that share corners with five CuY2Cu2Ni8 cuboctahedra, corners with eighteen NiY3Cu3Ni6 cuboctahedra, edges with three CuY2Cu2Ni8 cuboctahedra, edges with seven NiY3Cu3Ni6 cuboctahedra, faces with two CuY2Cu2Ni8 cuboctahedra, and faces with eighteen NiY3Cu3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.52 Å. There are a spread of Ni–Cu bond distances ranging from 2.42–2.64 Å. In the second Ni site, Ni is bonded to three Y, six Ni, and three Cu atoms to form distorted NiY3Cu3Ni6 cuboctahedra that share corners with five CuY2Cu2Ni8 cuboctahedra, corners with eighteen NiY3Cu3Ni6 cuboctahedra, edges with three CuY2Cu2Ni8 cuboctahedra, edges with seven NiY3Cu3Ni6 cuboctahedra, faces with two equivalent CuY2Cu2Ni8 cuboctahedra, and faces with eighteen NiY3Cu3Ni6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are two shorter (2.43 Å) and one longer (2.63 Å) Ni–Cu bond lengths. In the third Ni site, Ni is bonded to two Y, six Ni, and four Cu atoms to form distorted NiY2Cu4Ni6 cuboctahedra that share corners with four CuY2Cu2Ni8 cuboctahedra, corners with twenty NiY3Cu3Ni6 cuboctahedra, edges with two equivalent CuY2Cu2Ni8 cuboctahedra, edges with three NiY3Cu3Ni6 cuboctahedra, faces with four equivalent CuY2Cu2Ni8 cuboctahedra, and faces with seventeen NiY3Cu3Ni6 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.58 Å) Ni–Ni bond lengths. There are two shorter (2.42 Å) and two longer (2.75 Å) Ni–Cu bond lengths. In the fourth Ni site, Ni is bonded to two Y, six Ni, and four Cu atoms to form distorted NiY2Cu4Ni6 cuboctahedra that share corners with four equivalent CuY2Cu2Ni8 cuboctahedra, corners with twenty NiY3Cu3Ni6 cuboctahedra, edges with two equivalent CuY2Cu2Ni8 cuboctahedra, edges with three NiY3Cu3Ni6 cuboctahedra, faces with four CuY2Cu2Ni8 cuboctahedra, and faces with seventeen NiY3Cu3Ni6 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.59 Å) Ni–Ni bond lengths. There are two shorter (2.42 Å) and two longer (2.76 Å) Ni–Cu bond lengths. In the fifth Ni site, Ni is bonded to two Y, six Ni, and four Cu atoms to form distorted NiY2Cu4Ni6 cuboctahedra that share corners with four CuY2Cu2Ni8 cuboctahedra, corners with twenty NiY3Cu3Ni6 cuboctahedra, edges with two equivalent CuY2Cu2Ni8 cuboctahedra, edges with three NiY3Cu3Ni6 cuboctahedra, faces with four CuY2Cu2Ni8 cuboctahedra, and faces with seventeen NiY3Cu3Ni6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.76 Å) Ni–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to one Y, nine Ni, and four Cu atoms. There are one shorter (2.36 Å) and three longer (2.55 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to two equivalent Y, eight Ni, and two equivalent Cu atoms to form CuY2Cu2Ni8 cuboctahedra that share corners with four CuY2Cu2Ni8 cuboctahedra, corners with eighteen NiY3Cu3Ni6 cuboctahedra, edges with ten NiY3Cu3Ni6 cuboctahedra, faces with six CuY2Cu2Ni8 cuboctahedra, and faces with twelve NiY3Cu3Ni6 cuboctahedra. In the third Cu site, Cu is bonded to two equivalent Y, eight Ni, and two equivalent Cu atoms to form CuY2Cu2Ni8 cuboctahedra that share corners with four equivalent CuY2Cu2Ni8 cuboctahedra, corners with eighteen NiY3Cu3Ni6 cuboctahedra, edges with ten NiY3Cu3Ni6 cuboctahedra, faces with six CuY2Cu2Ni8 cuboctahedra, and faces with twelve NiY3Cu3Ni6 cuboctahedra.