DOI: 10.17188/1743214
title: Materials Data on Nd3Ni7P5 by Materials Project

description: Nd3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.99–3.03 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with six NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are four shorter (2.99 Å) and two longer (3.03 Å) Nd–P bond lengths. In the third Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with six NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are four shorter (2.99 Å) and two longer (3.04 Å) Nd–P bond lengths. In the fourth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with eight NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.98–3.04 Å. In the fifth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with eight NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are four shorter (2.99 Å) and two longer (3.04 Å) Nd–P bond lengths. In the sixth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with eight NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.99–3.03 Å. In the seventh Nd+2.67+ site, Nd+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.93–3.04 Å. In the eighth Nd+2.67+ site, Nd+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.93–3.03 Å. In the ninth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.97–3.03 Å. In the tenth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.97–3.03 Å. In the eleventh Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are two shorter (3.01 Å) and four longer (3.03 Å) Nd–P bond lengths. In the twelfth Nd+2.67+ site, Nd+2.67+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four NdP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are two shorter (3.00 Å) and four longer (3.03 Å) Nd–P bond lengths. There are twenty-eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.39 Å. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.39 Å. In the third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.35–2.37 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.38 Å) Ni–P bond lengths. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Ni–P bond lengths. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.36 Å. In the ninth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.41 Å. In the tenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.42 Å. In the eleventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. In the twelfth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the thirteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fifteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eight NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.36 Å) Ni–P bond lengths. In the sixteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.36 Å) Ni–P bond lengths. In the seventeenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.36 Å) Ni–P bond lengths. In the eighteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six NdP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four NdP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the nineteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Ni–P bond lengths. In the twentieth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Ni–P bond lengths. In the twenty-first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Ni–P bond lengths. In the twenty-second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.30 Å. In the twenty-third Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.32 Å. In the twenty-fourth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) Ni–P bond lengths. In the twenty-fifth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-sixth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-seventh Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.15 Å) and two longer (2.37 Å) Ni–P bond lengths. In the twenty-eighth Ni1+ si