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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaNi5P3 by Materials Project

LaNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of La–P bond distances ranging from 3.08–3.26 Å. There are three inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.33 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.39 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Ni–P bond lengths are 2.32 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent La3+ and six Ni+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Ni+1.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Ni6P17 by Materials Project

La6Ni6P17 crystallizes in the cubic I-43m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine P+1.59- atoms. There are a spread of La–P bond distances ranging from 2.95–3.24 Å. Ni+1.50+ is bonded in a square co-planar geometry to four equivalent P+1.59- atoms. All Ni–P bond lengths are 2.22 Å. There are three inequivalent P+1.59- sites. In the first P+1.59- site, P+1.59- is bonded in an octahedral geometry to six equivalent La3+ atoms. In the second P+1.59- site, P+1.59- is bonded in a 6-coordinate geometry to three equivalent La3+ and three equivalent P+1.59- atoms. All P–P bond lengths are 2.24 Å. In the third P+1.59- site, P+1.59- is bonded in a 2-coordinate geometry to three equivalent La3+, two equivalent Ni+1.50+, and one P+1.59- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni12P5 by Materials Project

La2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of La–P bond distances ranging from 3.08–3.15 Å. In the second La site, La is bonded in a 8-coordinate geometry to fourteen Ni and four P atoms. There are a spread of La–Ni bond distances ranging from 2.99–3.50 Å. There are two shorter (3.01 Å) and two longer (3.03 Å) La–P bond lengths. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.32 Å. In the second Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to one La and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to one La and three P atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent La and two P atoms. There are one shorter (2.19 Å) and one longer (2.29 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent La and two P atoms. There are one shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one La and four P atoms. There are a spread of Ni–P bond distances ranging from 2.22–2.41 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.42 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent La and three equivalent P atoms. There are one shorter (2.20 Å) and two longer (2.33 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent La and three P atoms. There are one shorter (2.19 Å) and two longer (2.32 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 3-coordinate geometry to one La and three P atoms. There are one shorter (2.14 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a 3-coordinate geometry to one La and three P atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three La and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(NiP)2 by Materials Project

LaNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.09 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.31 Å. P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ni7P5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNiP by Materials Project

LaNiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to six equivalent P3- atoms to form a mixture of face, edge, and corner-sharing LaP6 octahedra. All La–P bond lengths are 3.07 Å. In the second La2+ site, La2+ is bonded to six equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing LaP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All La–P bond lengths are 3.10 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.34 Å. P3- is bonded in a 3-coordinate geometry to six La2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗