DOI: 10.17188/1674364
title: Materials Data on Nd2Mn3Cu9P7 by Materials Project

description: Nd2Mn3Cu9P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with twelve CuP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.96–2.99 Å. In the second Nd3+ site, Nd3+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with two MnP5 square pyramids, edges with nine CuP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.96–2.98 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with three MnP5 square pyramids, and edges with seven CuP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.41–2.68 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Mn–P bond distances ranging from 2.38–2.68 Å. In the third Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with three MnP5 square pyramids, and edges with seven CuP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.43–2.70 Å. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.42 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.48 Å. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with four MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.32–2.45 Å. In the fifth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.29–2.44 Å. In the sixth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.31–2.42 Å. In the seventh Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with three MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.49 Å. In the eighth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with two MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.41–2.46 Å. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with three MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.50 Å. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, two equivalent Mn2+, and five Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, two equivalent Mn2+, and five Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, one Mn2+, and six Cu1+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, one Mn2+, and six Cu1+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, one Mn2+, and six Cu1+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to six Mn2+ and three Cu1+ atoms.