DOI: 10.17188/1731469
title: Materials Data on Pr25Ni49P33 by Materials Project

description: Pr25Ni49P33 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Pr sites. In the first 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 3.02–3.10 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.05 Å. In the second 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 2.99–3.13 Å. There are two shorter (3.02 Å) and four longer (3.04 Å) Pr–P bond lengths. In the third Pr site, Pr is bonded in a 4-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 2.94–3.13 Å. All Pr–P bond lengths are 3.10 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.10 Å. There are four shorter (3.01 Å) and two longer (3.05 Å) Pr–P bond lengths. 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 3.04 Å. All Pr–P bond lengths are 3.02 Å. In the sixth Pr site, Pr is bonded in a 12-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 four shorter (3.02 Å) and two longer (3.03 Å) Pr–P bond lengths. In the seventh Pr site, Pr is bonded to six Ni and six P atoms to form a mixture of face and edge-sharing PrNi6P6 cuboctahedra. There are two shorter (3.02 Å) and four longer (3.03 Å) Pr–Ni bond lengths. All Pr–P bond lengths are 3.02 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.35 Å. In the second 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 2.53 Å. There are one shorter (2.21 Å) and two longer (2.37 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted face and edge-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Pr and three P atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Pr and eight Ni atoms. There are two shorter (2.36 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Pr and three P atoms. There are one shorter (2.27 Å) and two longer (2.29 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Pr, four equivalent Ni, and one P atom. The Ni–P bond length is 2.15 Å. In the eighth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Pr and three equivalent P atoms. All Ni–P bond lengths are 2.28 Å. In the ninth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiPr4P4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted face and edge-sharing NiPr4P4 tetrahedra. All Ni–P bond lengths are 2.33 Å. In the eleventh 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 twelfth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Pr and three P atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) Ni–P bond lengths. There are eight inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven 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 Pr and three 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 four Pr and five Ni atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.