Materials Data on Pr2Ni7P4 by Materials Project
Pr2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.33 Å. There are a spread of Pr–P bond distances ranging from 2.98–3.07 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Pr–P bond distances ranging from 2.92–2.97 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 Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.54 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Pr and three P atoms. There are one shorter (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge and corner-sharing NiPr4P4 tetrahedra. 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 4-coordinate geometry to three equivalent Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.40 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three Pr and three P atoms. There are one shorter (2.18 Å) and two longer (2.33 Å) Ni–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Pr and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.