Materials Data on Pr4In5Cu19 by Materials Project

Abstract

Pr4Cu19In5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to fifteen Cu and four In atoms. There are a spread of Pr–Cu bond distances ranging from 2.93–3.49 Å. There are a spread of Pr–In bond distances ranging from 3.35–3.48 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to fourteen Cu and five In atoms. There are a spread of Pr–Cu bond distances ranging from 3.00–3.47 Å. There are a spread of Pr–In bond distances ranging from 3.30–3.52 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to thirteen Cu and six In atoms. There are a spread of Pr–Cu bond distances ranging from 2.96–3.48 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.62 Å. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to fifteen Cu and four In atoms. There are a spread of Pr–Cu bond distances ranging from 2.95–3.40 Å. There are one shorter (3.35 Å) and three longer (3.43 Å) Pr–In bond lengths. There are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, three Cu, and four In atoms. There are one shorter (2.57 Å) and two longer (2.63 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.70–3.02 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, three Cu, and four In atoms. There are one shorter (2.57 Å) and two longer (2.61 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.68–3.11 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, four Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.63 Å. There are one shorter (2.72 Å) and two longer (3.09 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, four Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.62 Å. There are one shorter (2.67 Å) and two longer (3.08 Å) Cu–In bond lengths. In the fifth Cu site, Cu is bonded to three Pr, seven Cu, and two In atoms to form CuPr3In2Cu7 cuboctahedra that share a cornercorner with one InPr3In2Cu7 cuboctahedra, corners with ten CuPr3In2Cu7 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.58 Å. Both Cu–In bond lengths are 2.86 Å. In the sixth Cu site, Cu is bonded to three Pr, seven Cu, and two In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with nine CuPr3In2Cu7 cuboctahedra, an edgeedge with one InPr3In2Cu7 cuboctahedra, edges with four CuPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.59 Å. There are one shorter (2.85 Å) and one longer (2.86 Å) Cu–In 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 eleven CuPr3In2Cu7 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.63 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.96 Å. In the eighth Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share corners with eleven CuPr3In2Cu7 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.95 Å. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to three Pr, six Cu, and two In atoms. Both Cu–Cu bond lengths are 2.91 Å. There are one shorter (2.67 Å) and one longer (2.88 Å) Cu–In bond lengths. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to three Pr, five Cu, and one In atom. The Cu–Cu bond length is 2.61 Å. The Cu–In bond length is 2.86 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to three Pr, seven Cu, and one In atom. The Cu–Cu bond length is 2.60 Å. The Cu–In bond length is 2.92 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to three Pr, five Cu, and one In atom. The Cu–Cu bond length is 2.58 Å. The Cu–In bond length is 2.86 Å. In the thirteenth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form distorted CuPr3In2Cu7 cuboctahedra that share corners with ten CuPr3In2Cu7 cuboctahedra, edges with four CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with eight CuPr3In3Cu6 cuboctahedra. Both Cu–In bond lengths are 2.90 Å. In the fourteenth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with ten CuPr3In3Cu6 cuboctahedra, edges with four CuPr3In3Cu6 cuboctahedra, and faces with ten CuPr3In2Cu7 cuboctahedra. Both Cu–In bond lengths are 2.89 Å. In the fifteenth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with four equivalent InPr3In2Cu7 cuboctahedra, corners with six CuPr3In3Cu6 cuboctahedra, edges with four CuPr3In3Cu6 cuboctahedra, and faces with ten CuPr3In2Cu7 cuboctahedra. Both Cu–In bond lengths are 2.89 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Pr and ten Cu atoms. 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 in a 1-coordinate geometry to four Pr, eight Cu, and two equivalent In atoms. Both In–In bond lengths are 2.95 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to four Pr and ten Cu atoms. In the fifth In site, In is bonded to three Pr, seven Cu, and two equivalent In atoms to form distorted InPr3In2Cu7 cuboctahedra that share corners with ten CuPr3In2Cu7 cuboctahedra, edges with two equivalent CuPr3In2Cu7 cuboctahedra, edges with two equivalent InPr3In2Cu7 cuboctahedra, and faces with ten CuPr3In3Cu6 cuboctahedra.