DOI: 10.17188/1728156
title: Materials Data on Sm3Ni7P5 by Materials Project

description: Sm3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Sm2+ sites. In the first 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 2.90–3.01 Å. In the second 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 2.90–3.01 Å. In the third Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth 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 2.93–2.99 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.98 Å) and four longer (3.00 Å) Sm–P bond lengths. In the sixth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.97 Å) and four longer (3.00 Å) Sm–P bond lengths. In the seventh Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (3.00 Å) Sm–P bond lengths. In the eighth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.95 Å) and two longer (3.00 Å) Sm–P bond lengths. In the ninth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two 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 2.95–3.01 Å. In the tenth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two 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 2.95–3.01 Å. In the eleventh Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two 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 2.94–3.01 Å. In the twelfth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (3.01 Å) Sm–P bond lengths. There are twenty-eight inequivalent Ni+1.29+ sites. In the first Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. In the second Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.33 Å) Ni–P bond lengths. In the third Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the fourth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the fifth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the sixth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventh Ni+1.29+ site, Ni+1.29+ 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 a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni+1.29+ site, Ni+1.29+ 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 a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the ninth Ni+1.29+ site, Ni+1.29+ 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 a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the tenth Ni+1.29+ site, Ni+1.29+ 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 a spread of Ni–P bond distances ranging from 2.26–2.41 Å. In the eleventh Ni+1.29+ site, Ni+1.29+ 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 a spread of Ni–P bond distances ranging from 2.27–2.35 Å. In the twelfth Ni+1.29+ site, Ni+1.29+ 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 a spread of Ni–P bond distances ranging from 2.26–2.37 Å. In the thirteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Ni–P bond lengths. In the fourteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fifteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Ni–P bond lengths. In the sixteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.27 Å. In the seventeenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the eighteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the nineteenth Ni+1.29+ site, Ni+1.29+ 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 2.32–2.37 Å. In the twentieth Ni+1.29+ site, Ni+1.29+ 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 2.33–2.38 Å. In the twenty-first Ni+1.29+ site, Ni+1.29+ 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 2.33–2.36 Å. In the twenty-second Ni+1.29+ site, Ni+1.29+ 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 2.31–2.35 Å. In the twenty-third Ni+1.29+ site, Ni+1.29+ 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 2.31–2.36 Å. In the twenty-fourth Ni+1.29+ site, Ni+1.29+ 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 three shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the twenty-fifth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-sixth Ni+1.29+ site, Ni+1.29+ 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 Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-eighth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.29+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.29+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and fi