DOI: 10.17188/1710966
title: Materials Data on Pr8Ni18P11 by Materials Project

description: Pr8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.00–3.13 Å. There are two shorter (3.01 Å) and four longer (3.03 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.12 Å. There are four shorter (3.01 Å) and two longer (3.04 Å) Pr–P bond lengths. In the third Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 2.95–3.16 Å. All Pr–P bond lengths are 3.09 Å. In the fourth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.11 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.05 Å. In the fifth Pr site, Pr is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing PrNi6P6 cuboctahedra. All Pr–Ni bond lengths are 3.05 Å. All Pr–P bond lengths are 3.03 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. All Ni–P bond lengths are 2.30 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Pr, one Ni, and three P atoms. The Ni–Ni bond length is 2.54 Å. There are one shorter (2.22 Å) and two longer (2.37 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Pr, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.47 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Pr and eight Ni atoms. Both Ni–Ni bond lengths are 2.38 Å. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Pr and three P atoms. There are two shorter (2.26 Å) and one longer (2.32 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.36 Å. In the eighth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.36 Å. In the ninth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge and face-sharing NiPr4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 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 Pr and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms.