DOI: 10.17188/1280927
title: Materials Data on Tb15(Ni4P3)7 by Materials Project

description: Tb15Ni28P21 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.10 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.97 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are a spread of Tb–P bond distances ranging from 2.93–2.97 Å. In the third Tb site, Tb is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing TbNi6P6 cuboctahedra. There are two shorter (2.94 Å) and four longer (2.97 Å) Tb–Ni bond lengths. There are four shorter (2.94 Å) and two longer (2.96 Å) Tb–P bond lengths. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.93–3.10 Å. There are two shorter (2.90 Å) and four longer (2.95 Å) Tb–P bond lengths. In the fifth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.06 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.98 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.26 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.33 Å. In the third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge and face-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.32 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.23 Å) and one longer (2.25 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.23 Å) and one longer (2.25 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge and face-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.32 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the eighth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three equivalent P atoms. There are one shorter (2.20 Å) and two longer (2.35 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent P atoms. All Ni–P bond lengths are 2.26 Å. In the tenth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.32 Å) Ni–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the fifth P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms.