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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho5Ni19P12 by Materials Project

Ho5Ni19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with four equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. There are two shorter (2.86 Å) and four longer (2.89 Å) Ho–P bond lengths. In the second Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve NiP4 tetrahedra, edges with nine NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.84 Å. There are five inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eight HoP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, and edges with four equivalent NiP4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.26 Å) Ni–P bond lengths. In the second Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three HoP6 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 third Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.37 Å. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.24 Å) and four longer (2.62 Å) Ni–P bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.15 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+ and five Ni+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ni12P7 by Materials Project

Ho2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 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 HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.87 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 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 HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.85 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three HoP6 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 second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one HoP6 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 2.15–2.31 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four HoP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one HoP6 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 2.29–2.56 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three HoP6 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 2.23–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(NiP)2 by Materials Project

HoNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ho–P bond lengths are 2.96 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 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Ni2P)2 by Materials Project

Ho(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent P atoms. There are two shorter (2.79 Å) and four longer (2.83 Å) Ho–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Ni20P13 by Materials Project

Ho6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with four equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. There are a spread of Ho–P bond distances ranging from 2.85–2.91 Å. In the second Ho3+ site, Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with four equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. There are a spread of Ho–P bond distances ranging from 2.82–2.90 Å. There are eight inequivalent Ni+1.05+ sites. In the first Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one HoP6 pentagonal pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.35 Å. In the second Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.21 Å. In the third Ni+1.05+ site, Ni+1.05+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.58 Å. In the fourth Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.21 Å. In the fifth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six HoP6 pentagonal pyramids, corners with five NiP4 tetrahedra, edges with four HoP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.29 Å. In the sixth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the seventh Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six HoP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with four HoP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.30 Å. In the eighth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.35 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+ and five Ni+1.05+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.05+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.05+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+ and five Ni+1.05+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.05+ atoms.

36 MATERIALS SCIENCE↗