Materials Data on Pr2(InCu3)3 by Materials Project

Abstract

Pr2(Cu3In)3 is beta Uranium-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and seven In atoms. There are a spread of Pr–Cu bond distances ranging from 2.99–3.44 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Cu and two equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.94–3.36 Å. Both Pr–In bond lengths are 3.43 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of Pr–Cu bond distances ranging from 3.06–3.40 Å. There are two shorter (3.39 Å) and four longer (3.46 Å) Pr–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, two equivalent Cu, and five In atoms. Both Cu–Cu bond lengths are 2.63 Å. There are a spread of Cu–In bond distances ranging from 2.68–3.13 Å. In the second Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share a cornercorner with one InPr3In2Cu7 cuboctahedra, corners with ten CuPr3In3Cu6 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.68 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.93 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three Pr, six Cu, and two In atoms. There are two shorter (2.50 Å) and two longer (2.95 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and one longer (2.87 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with nine CuPr3In3Cu6 cuboctahedra, edges with six CuPr3In3Cu6 cuboctahedra, a faceface with one InPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. Both Cu–In bond lengths are 2.89 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, three Cu, and four In atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–In bond distances ranging from 2.66–3.08 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three Pr and nine Cu atoms. There are two shorter (2.57 Å) and one longer (3.08 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with eleven CuPr3In3Cu6 cuboctahedra, an edgeedge with one InPr3In2Cu7 cuboctahedra, edges with five CuPr3In3Cu6 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In3Cu6 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.99 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Pr, eight Cu, and two equivalent In atoms. Both In–In bond lengths are 2.96 Å. In the second In site, In is bonded in a 1-coordinate geometry to four Pr and ten Cu atoms. In the third In site, In is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form distorted InPr3In2Cu7 cuboctahedra that share corners with four equivalent InPr3In2Cu7 cuboctahedra, corners with eight CuPr3In3Cu6 cuboctahedra, edges with two equivalent CuPr3In3Cu6 cuboctahedra, edges with two equivalent InPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In3Cu6 cuboctahedra.