Materials Data on La3Ni7P5 by Materials Project

Abstract

La3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.96 Å) and four longer (3.06 Å) La–P bond lengths. In the second La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of La–P bond distances ranging from 2.97–3.07 Å. In the third La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.06 Å. In the fourth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.05 Å. In the fifth La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (3.05 Å) and four longer (3.06 Å) La–P bond lengths. In the sixth La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are four shorter (3.05 Å) and two longer (3.06 Å) La–P bond lengths. In the seventh La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.06 Å. In the eighth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.06 Å. In the ninth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.06 Å. In the tenth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.03–3.06 Å. In the eleventh La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.07 Å. In the twelfth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.03–3.06 Å. 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 LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 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 third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 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 fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 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 two equivalent LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 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 2.32–2.39 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent LaP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the ninth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.42 Å. In the tenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the eleventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 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 2.28–2.37 Å. In the twelfth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 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 2.27–2.40 Å. In the thirteenth 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 2.31–2.34 Å. In the fourteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the fifteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the sixteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.34 Å) Ni–P bond lengths. In the seventeenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.30 Å) and one longer (2.35 Å) Ni–P bond lengths. In the eighteenth 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 2.29–2.35 Å. In the nineteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.42 Å) Ni–P bond lengths. In the twentieth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.41 Å. In the twenty-first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–P bond lengths. In the twenty-second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two LaP6 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 twenty-third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 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 twenty-fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 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-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 (2.40 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 (2.36 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+ site, Ni1+ 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 La+2.67+ and three Ni1+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six La+2.67+ and three Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four La+2.67+ and five Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four La+2.67+ and five Ni1+ at