DOI: 10.17188/1654143
title: Materials Data on Sm15(Ni4P3)7 by Materials Project

description: Sm15(Ni4P3)7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are five inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with six SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.97 Å) and two longer (3.04 Å) Sm–P bond lengths. In the second Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with eight SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with four SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.97–3.04 Å. In the third Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with six SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.97–3.03 Å. In the fourth Sm2+ site, Sm2+ is bonded to six P3- atoms to form a mixture of distorted edge, corner, and face-sharing SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.99–3.01 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.98–3.01 Å. There are ten inequivalent Ni+1.18+ sites. In the first Ni+1.18+ site, Ni+1.18+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.18+ site, Ni+1.18+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.28 Å. In the third Ni+1.18+ site, Ni+1.18+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eight SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.35 Å) Ni–P bond lengths. In the fourth Ni+1.18+ site, Ni+1.18+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.27 Å. In the fifth Ni+1.18+ site, Ni+1.18+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. There are one shorter (2.18 Å) and two longer (2.39 Å) Ni–P bond lengths. In the sixth Ni+1.18+ site, Ni+1.18+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.34 Å) Ni–P bond lengths. In the seventh Ni+1.18+ site, Ni+1.18+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.41 Å) Ni–P bond lengths. In the eighth Ni+1.18+ site, Ni+1.18+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) Ni–P bond lengths. In the ninth Ni+1.18+ site, Ni+1.18+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the tenth Ni+1.18+ site, Ni+1.18+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Ni–P bond lengths. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.18+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.18+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.18+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.18+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.18+ atoms. In the sixth P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.18+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.18+ atoms.