Materials Data on Ce8Ni18P11 by Materials Project

Abstract

Ce8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.94–3.10 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 2.85–3.16 Å. All Ce–P bond lengths are 3.08 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Ce–P bond distances ranging from 2.95–3.01 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are four shorter (3.00 Å) and four longer (3.07 Å) Ce–Ni bond lengths. There are four shorter (2.97 Å) and two longer (3.01 Å) Ce–P bond lengths. In the fifth Ce site, Ce is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing CeNi6P6 cuboctahedra. All Ce–Ni bond lengths are 3.00 Å. All Ce–P bond lengths are 2.99 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ce and three P atoms. There are two shorter (2.25 Å) and one longer (2.29 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiCe4P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.33 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.48 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three P atoms. All Ni–P bond lengths are 2.28 Å. In the sixth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge and face-sharing NiCe4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to three Ce, one Ni, and three P atoms. There are one shorter (2.21 Å) and two longer (2.35 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Ce, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three P atoms. There are one shorter (2.27 Å) and two longer (2.29 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 Ce and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Ce and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Ni atoms.