Materials Data on Pr2Mn3Cu9As7 by Materials Project

Abstract

Pr2Mn3Cu9As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six equivalent As3- atoms to form distorted PrAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with twelve CuAs4 tetrahedra, and faces with two equivalent PrAs6 pentagonal pyramids. All Pr–As bond lengths are 3.08 Å. In the second Pr3+ site, Pr3+ is bonded to six equivalent As3- atoms to form distorted PrAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three equivalent MnAs5 square pyramids, edges with nine CuAs4 tetrahedra, and faces with two equivalent PrAs6 pentagonal pyramids. All Pr–As bond lengths are 3.06 Å. Mn2+ is bonded to five As3- atoms to form distorted MnAs5 square pyramids that share corners with four PrAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with eight CuAs4 tetrahedra, an edgeedge with one PrAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with seven CuAs4 tetrahedra. There are a spread of Mn–As bond distances ranging from 2.59–2.80 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent PrAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three PrAs6 pentagonal pyramids, edges with two equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.48–2.52 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four PrAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, an edgeedge with one PrAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.44–2.53 Å. In the third Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent PrAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, edges with three PrAs6 pentagonal pyramids, an edgeedge with one MnAs5 square pyramid, and edges with four CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.50–2.54 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, two equivalent Mn2+, and five Cu1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, one Mn2+, and six Cu1+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.