Materials Data on Ce2Ni7P4 by Materials Project

Abstract

Ce2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Ce–Ni bond distances ranging from 2.95–3.28 Å. There are a spread of Ce–P bond distances ranging from 2.94–3.04 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.98–3.29 Å. There are a spread of Ce–P bond distances ranging from 2.86–2.95 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce and three P atoms. There are one shorter (2.18 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to three Ce and three P atoms. There are one shorter (2.19 Å) and two longer (2.35 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 and corner-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.36 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to two Ce and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.39 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to four Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.34–2.43 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Ce and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms.