DOI: 10.17188/1283660
title: Materials Data on Ce25Ni49P33 by Materials Project

description: Ce25Ni49P33 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Ce sites. In the first Ce site, Ce is bonded to six Ni and six P atoms to form a mixture of face and edge-sharing CeNi6P6 cuboctahedra. There are four shorter (3.01 Å) and two longer (3.04 Å) Ce–Ni bond lengths. There are two shorter (3.01 Å) and four longer (3.02 Å) Ce–P bond lengths. In the second 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 3.02–3.09 Å. There are a spread of Ce–P bond distances ranging from 2.97–3.02 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to eight Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.98–3.13 Å. There are two shorter (2.96 Å) and four longer (3.02 Å) Ce–P bond lengths. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ni and six P atoms. There are six shorter (3.03 Å) and two longer (3.10 Å) Ce–Ni bond lengths. There are four shorter (3.01 Å) and two longer (3.04 Å) Ce–P bond lengths. In the fifth 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 2.88–3.13 Å. All Ce–P bond lengths are 3.08 Å. In the sixth Ce site, Ce is bonded in a 4-coordinate geometry to ten Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.88–3.12 Å. There are two shorter (2.94 Å) and four longer (3.03 Å) Ce–P bond lengths. In the seventh Ce site, Ce is bonded in a hexagonal planar geometry to three equivalent Ni and three equivalent P atoms. All Ce–Ni bond lengths are 2.46 Å. All Ce–P bond lengths are 2.64 Å. There are twelve 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 (2.30 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 face and edge-sharing NiCe4P4 tetrahedra. All Ni–P bond lengths are 2.32 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Ce and four P atoms. There are two shorter (2.29 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiCe4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.32 Å. In the seventh 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 2.40–2.46 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Ce, one Ni, and three P atoms. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent P atoms. All Ni–P bond lengths are 2.29 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three P atoms. There are one shorter (2.14 Å) and two longer (2.24 Å) Ni–P bond lengths. In the eleventh 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 2.18 Å. In the twelfth Ni site, Ni is bonded in a 2-coordinate geometry to five Ce and three P atoms. There are one shorter (2.24 Å) and two longer (2.56 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 four Ce and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five 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 3-coordinate geometry to six Ce and three Ni atoms. In the sixth P site, P is bonded in a 1-coordinate geometry to five Ce and three Ni atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to six Ce and three Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms.