DOI: 10.17188/1274549
title: Materials Data on Tb8Ni18P11 by Materials Project

description: Tb8Ni18P11 crystallizes in the hexagonal P-6m2 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 2.96–3.07 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. 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 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.97 Å. In the third 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 2.92–3.07 Å. There are two shorter (2.89 Å) and four longer (2.95 Å) Tb–P bond lengths. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Tb–Ni bond distances ranging from 2.88–3.16 Å. All Tb–P bond lengths are 3.02 Å. In the fifth Tb site, Tb is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing TbNi6P6 cuboctahedra. All Tb–Ni bond lengths are 2.97 Å. All Tb–P bond lengths are 2.94 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three Tb, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.21 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb and eight Ni atoms. There are two shorter (2.39 Å) and four longer (2.44 Å) Ni–Ni bond lengths. 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 two shorter (2.29 Å) and two longer (2.31 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiTb4P4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.20 Å) and one longer (2.26 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are one shorter (2.23 Å) and two longer (2.25 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Tb, four equivalent Ni, and one P atom. The Ni–P bond length is 2.16 Å. In the eighth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.33 Å. In the ninth 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 (2.25 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Tb and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent 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 four Tb and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms.