DOI: 10.17188/1678459
title: Materials Data on Y15(Ni4P3)7 by Materials Project

description: Y15Ni28P21 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Y–Ni bond distances ranging from 2.95–3.09 Å. There are a spread of Y–P bond distances ranging from 2.91–2.97 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eight Ni and six P atoms. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. There are four shorter (2.93 Å) and two longer (2.98 Å) Y–P bond lengths. In the third Y site, Y is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Y–Ni bond distances ranging from 2.94–3.06 Å. There are a spread of Y–P bond distances ranging from 2.90–2.98 Å. In the fourth Y site, Y is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing YNi6P6 cuboctahedra. There are a spread of Y–Ni bond distances ranging from 2.93–2.97 Å. There are four shorter (2.94 Å) and two longer (2.95 Å) Y–P bond lengths. In the fifth Y site, Y is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Y–Ni bond distances ranging from 2.92–3.12 Å. There are two shorter (2.91 Å) and four longer (2.94 Å) Y–P bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to four Y and four P atoms to form a mixture of distorted edge and face-sharing NiY4P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted trigonal planar geometry to six Y and three P atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded to four Y and four P atoms to form a mixture of distorted edge and face-sharing NiY4P4 tetrahedra. All Ni–P bond lengths are 2.31 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Y and three equivalent P atoms. All Ni–P bond lengths are 2.25 Å. In the fifth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Y and three equivalent P atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to four Y and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiY4P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y and four P atoms. There are two shorter (2.26 Å) and two longer (2.39 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Y and three P atoms. There are one shorter (2.22 Å) and two longer (2.24 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded to four Y and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiY4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the tenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Y and three P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.23 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Y and five Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six Y and three Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Y and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Y and five Ni atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to six Y and three Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Y and five Ni atoms.