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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb(Ni2P)2 by Materials Project

YbNi4P2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent P3- atoms to form a mixture of corner and edge-sharing YbP6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.78 Å) and four longer (2.85 Å) Yb–P bond lengths. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to three equivalent Yb2+ and six equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ni12P7 by Materials Project

Yb2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.87 Å. In the second Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.84 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.16–2.30 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four YbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(NiP)2 by Materials Project

YbNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent P3- atoms to form YbP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, edges with eight equivalent NiP4 tetrahedra, and faces with four equivalent YbP8 hexagonal bipyramids. All Yb–P bond lengths are 2.97 Å. Ni2+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent YbP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Ni20P13 by Materials Project

Yb6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with four equivalent YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are two shorter (2.88 Å) and four longer (2.91 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with four equivalent YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, edges with seven NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.84–2.92 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.34 Å. In the second Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.23 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four YbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are one shorter (2.26 Å) and four longer (2.55 Å) Ni–P bond lengths. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.22 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with five NiP4 tetrahedra, edges with four YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.30 Å) Ni–P bond lengths. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with three equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.35 Å) Ni–P bond lengths. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, a cornercorner with one NiP5 square pyramid, corners with six NiP4 tetrahedra, edges with four YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.30 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.32 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.35+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbNi5P3 by Materials Project

YbNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Yb–P bond distances ranging from 3.01–3.24 Å. There are three inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.39 Å. In the second Ni+1.40+ site, Ni+1.40+ 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 2.27–2.29 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Ni–P bond lengths are 2.29 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Yb2+ and six Ni+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Ni19P12 by Materials Project

Yb5Ni19P12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six P3- atoms to form YbP6 octahedra that share corners with eight YbP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with eight NiP4 tetrahedra. There are two shorter (2.82 Å) and four longer (2.89 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 octahedra, corners with ten NiP4 tetrahedra, an edgeedge with one YbP6 octahedra, edges with six NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Yb–P bond distances ranging from 2.81–2.85 Å. In the third Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 octahedra, corners with twelve NiP4 tetrahedra, edges with eleven NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.81 Å) and four longer (2.88 Å) Yb–P bond lengths. There are ten inequivalent Ni+1.37+ sites. In the first Ni+1.37+ site, Ni+1.37+ is bonded in a distorted square co-planar geometry to four P3- atoms. There are two shorter (2.29 Å) and two longer (2.40 Å) Ni–P bond lengths. In the second Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.27 Å. In the third Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.39 Å) Ni–P bond lengths. In the fourth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with thirteen NiP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.30 Å. In the fifth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one YbP6 octahedra, corners with two equivalent YbP6 pentagonal pyramids, corners with nine NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.22–2.33 Å. In the sixth Ni+1.37+ site, Ni+1.37+ is bonded in a distorted square co-planar geometry to four P3- atoms. There are two shorter (2.27 Å) and two longer (2.39 Å) Ni–P bond lengths. In the seventh Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with nine NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, edges with three YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the eighth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.37 Å. In the ninth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one YbP6 octahedra, corners with two equivalent YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ni–P bond distances ranging from 2.23–2.34 Å. In the tenth Ni+1.37+ site, Ni+1.37+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.57 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to three Yb2+ and six Ni+1.37+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to four Yb2+ and five Ni+1.37+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms.

36 MATERIALS SCIENCE↗