Materials Data on Pr(Cu2P)2 by Materials Project
Pr(Cu2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eleven Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.47 Å. There are a spread of Pr–P bond distances ranging from 2.95–3.08 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.28 Å. All Pr–P bond lengths are 2.97 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to one Pr, nine Cu, and two equivalent P atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.76 Å. Both Cu–P bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a distorted water-like geometry to two equivalent Pr, four equivalent Cu, and two P atoms. Both Cu–P bond lengths are 2.42 Å. In the third Cu site, Cu is bonded to five Pr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CuPr5P4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.44–2.50 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three Pr, one Cu, and three P atoms. There are two shorter (2.40 Å) and one longer (2.48 Å) Cu–P bond lengths. In the fifth Cu site, Cu is bonded in a distorted trigonal non-coplanar geometry to two Pr, two equivalent Cu, and three P atoms. There are one shorter (2.31 Å) and two longer (2.41 Å) Cu–P bond lengths. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Pr, one Cu, and four P atoms. There are a spread of Cu–P bond distances ranging from 2.34–2.60 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Pr and six Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Pr and five Cu atoms.