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DOE OSTI2020

Materials Data on Eu2Ni7P4 by Materials Project

Eu2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 pentagonal pyramids that share corners with eight NiP4 tetrahedra, corners with two equivalent EuP5 trigonal bipyramids, edges with nine NiP4 tetrahedra, an edgeedge with one EuP5 trigonal bipyramid, and faces with two equivalent EuP6 pentagonal pyramids. There are a spread of Eu–P bond distances ranging from 2.87–2.94 Å. In the second Eu2+ site, Eu2+ is bonded to five P3- atoms to form distorted EuP5 trigonal bipyramids that share corners with two equivalent EuP6 pentagonal pyramids, corners with seven NiP4 tetrahedra, corners with four equivalent EuP5 trigonal bipyramids, an edgeedge with one EuP6 pentagonal pyramid, edges with six NiP4 tetrahedra, and edges with two equivalent EuP5 trigonal bipyramids. There are a spread of Eu–P bond distances ranging from 2.97–3.06 Å. There are seven inequivalent Ni+1.14+ sites. In the first Ni+1.14+ site, Ni+1.14+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent EuP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, a cornercorner with one EuP5 trigonal bipyramid, an edgeedge with one EuP6 pentagonal pyramid, edges with two equivalent NiP4 tetrahedra, and edges with two equivalent EuP5 trigonal bipyramids. There are one shorter (2.27 Å) and three longer (2.38 Å) Ni–P bond lengths. In the second Ni+1.14+ site, Ni+1.14+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the third Ni+1.14+ site, Ni+1.14+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eleven NiP4 tetrahedra, corners with two equivalent EuP5 trigonal bipyramids, edges with two equivalent EuP6 pentagonal pyramids, and edges with three equivalent EuP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.32–2.48 Å. In the fourth Ni+1.14+ site, Ni+1.14+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent EuP6 pentagonal pyramids, corners with nine NiP4 tetrahedra, corners with two equivalent EuP5 trigonal bipyramids, edges with three equivalent EuP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.38 Å. In the fifth Ni+1.14+ site, Ni+1.14+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent EuP6 pentagonal pyramids, corners with six NiP4 tetrahedra, corners with two equivalent EuP5 trigonal bipyramids, edges with three equivalent EuP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and an edgeedge with one EuP5 trigonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.29–2.38 Å. In the sixth Ni+1.14+ site, Ni+1.14+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.20 Å) and two longer (2.34 Å) Ni–P bond lengths. In the seventh Ni+1.14+ site, Ni+1.14+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.30 Å) Ni–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four Eu2+ and five Ni+1.14+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Eu2+ and six Ni+1.14+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Eu2+ and seven Ni+1.14+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Eu2+ and seven Ni+1.14+ atoms.

36 MATERIALS SCIENCE↗
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 Ni5P4 by Materials Project

Ni5P4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five P+2.50- atoms to form distorted NiP5 trigonal bipyramids that share corners with two equivalent PNiP3 tetrahedra, corners with five equivalent NiP4 tetrahedra, corners with eight NiP5 trigonal bipyramids, corners with two equivalent NiP4 trigonal pyramids, edges with two equivalent NiP4 tetrahedra, edges with three NiP5 trigonal bipyramids, and a faceface with one NiP5 trigonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.29–2.46 Å. In the second Ni2+ site, Ni2+ is bonded to four P+2.50- atoms to form NiP4 trigonal pyramids that share corners with twelve NiP5 trigonal bipyramids and edges with three equivalent NiP4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.19 Å) Ni–P bond lengths. In the third Ni2+ site, Ni2+ is bonded to four P+2.50- atoms to form distorted NiP4 tetrahedra that share a cornercorner with one PNiP3 tetrahedra, corners with four equivalent NiP4 tetrahedra, corners with ten NiP5 trigonal bipyramids, edges with four NiP5 trigonal bipyramids, and an edgeedge with one NiP4 trigonal pyramid. There are a spread of Ni–P bond distances ranging from 2.27–2.46 Å. In the fourth Ni2+ site, Ni2+ is bonded to five P+2.50- atoms to form distorted NiP5 trigonal bipyramids that share corners with two equivalent PNiP3 tetrahedra, corners with five equivalent NiP4 tetrahedra, corners with eight NiP5 trigonal bipyramids, corners with two equivalent NiP4 trigonal pyramids, edges with two equivalent NiP4 tetrahedra, edges with three NiP5 trigonal bipyramids, and a faceface with one NiP5 trigonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.28–2.41 Å. There are four inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a q6 geometry to nine Ni2+ atoms. In the second P+2.50- site, P+2.50- is bonded to one Ni2+ and three equivalent P+2.50- atoms to form PNiP3 tetrahedra that share corners with three equivalent NiP4 tetrahedra and corners with twelve NiP5 trigonal bipyramids. All P–P bond lengths are 2.20 Å. In the third P+2.50- site, P+2.50- is bonded in a 6-coordinate geometry to five Ni2+ and one P+2.50- atom. In the fourth P+2.50- site, P+2.50- is bonded in a 7-coordinate geometry to seven Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(NiP)3 by Materials Project

Zr2Ni3P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form ZrP6 octahedra that share corners with nine NiP4 tetrahedra, edges with four equivalent ZrP6 octahedra, edges with four NiP4 tetrahedra, and a faceface with one NiP4 tetrahedra. There are a spread of Zr–P bond distances ranging from 2.62–2.73 Å. There are three inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are one shorter (2.26 Å) and three longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with five equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent NiP4 tetrahedra, and a faceface with one ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Ni–P bond distances ranging from 2.20–2.27 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one ZrP6 octahedra, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.26–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zr2+ and two Ni+1.67+ atoms to form distorted edge-sharing PZr5Ni2 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Zr2+ and six Ni+1.67+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Zr2+ and four Ni+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UNiP2 by Materials Project

UNiP2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of U–P bond distances ranging from 2.75–2.90 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of U–P bond distances ranging from 2.76–2.88 Å. In the third U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with twelve NiP4 tetrahedra, edges with four equivalent UP8 hexagonal bipyramids, edges with six NiP4 tetrahedra, and faces with four equivalent UP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.87–2.96 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with two equivalent UP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with two equivalent UP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.35 Å. In the third Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, and edges with two equivalent UP8 hexagonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.22–2.26 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent U4+, four Ni2+, and one P3- atom. The P–P bond length is 2.28 Å. In the second P3- site, P3- is bonded in a 2-coordinate geometry to four equivalent U4+, two equivalent Ni2+, and one P3- atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four Ni2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent U4+ and two equivalent Ni2+ atoms. In the fifth P3- site, P3- is bonded in a 4-coordinate geometry to four U4+ and four equivalent P3- atoms. There are a spread of P–P bond distances ranging from 2.63–2.73 Å. In the sixth P3- site, P3- is bonded in a 4-coordinate geometry to four U4+ and four equivalent P3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Ni2P)2 by Materials Project

SmNi4P2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two 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 2.89–2.94 Å. In the second Sm2+ site, Sm2+ is bonded to six P3- atoms to form SmP6 octahedra that share corners with six equivalent NiP4 tetrahedra, edges with two equivalent SmP6 octahedra, and edges with four equivalent NiP4 tetrahedra. There are two shorter (2.86 Å) and four longer (2.91 Å) Sm–P bond lengths. There are six inequivalent Ni1+ sites. In the first 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 (2.27 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded in a bent 120 degrees geometry to two P3- atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) Ni–P bond lengths. In the third Ni1+ site, Ni1+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Ni–P bond lengths are 2.30 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent SmP6 octahedra, corners with three NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Ni–P bond distances ranging from 2.22–2.38 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three NiP4 tetrahedra, edges with two equivalent SmP6 octahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.48 Å. In the sixth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.27 Å) and one longer (2.38 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Sm2+ and six Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Ni5P3)2 by Materials Project

Sr(Ni5P3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Sr–P bond distances ranging from 3.17–3.55 Å. There are seven inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ 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 2.17–2.33 Å. In the second Ni+1.60+ site, Ni+1.60+ 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 2.22–2.31 Å. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.33–2.53 Å. In the fifth Ni+1.60+ site, Ni+1.60+ 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 2.25–2.38 Å. In the sixth Ni+1.60+ site, Ni+1.60+ 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 2.18–2.35 Å. In the seventh Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.45 Å) Ni–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.60+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(Ni5P3)2 by Materials Project

Eu(Ni5P3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Eu–P bond distances ranging from 3.16–3.58 Å. There are seven inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.36 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.33 Å. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.47 Å) Ni–P bond lengths. In the fifth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.40 Å. In the sixth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.32–2.60 Å. In the seventh Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.30 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Eu2+ and eight Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Eu2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to one Eu2+ and eight Ni+1.60+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to one Eu2+ and six Ni+1.60+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to one Eu2+ and six Ni+1.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2P by Materials Project

Ni2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent NiP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are one shorter (2.34 Å) and four longer (2.46 Å) Ni–P bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent NiP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.27 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNiP by Materials Project

ScNiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent P3- atoms to form distorted ScP5 trigonal bipyramids that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent ScP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent ScP5 trigonal bipyramids. There are three shorter (2.65 Å) and two longer (2.69 Å) Sc–P bond lengths. Ni1+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent ScP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent ScP5 trigonal bipyramids. There are two shorter (2.34 Å) and two longer (2.41 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNiP by Materials Project

PNiNb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent P3- atoms to form distorted NbP5 trigonal bipyramids that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent NbP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.60–2.63 Å. Ni1+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent NbP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent NbP5 trigonal bipyramids. There are three shorter (2.29 Å) and one longer (2.36 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Ni1+ 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 Li(NiP)2 by Materials Project

Li(NiP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to eight equivalent P+2.50- atoms to form LiP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, edges with eight equivalent NiP4 tetrahedra, and faces with four equivalent LiP8 hexagonal bipyramids. All Li–P bond lengths are 2.88 Å. Ni2+ is bonded to four equivalent P+2.50- atoms to form NiP4 tetrahedra that share corners with eight equivalent LiP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. All Ni–P bond lengths are 2.24 Å. P+2.50- is bonded in a 9-coordinate geometry to four equivalent Li1+, four equivalent Ni2+, and one P+2.50- atom. The P–P bond length is 2.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNiP by Materials Project

LiNiP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent NiP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent NiP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.57 Å) and four longer (2.73 Å) Li–P bond lengths. Ni2+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with four equivalent NiP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent NiP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Ni–P bond lengths are 2.26 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiMoP by Materials Project

NiMoP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mo2+ is bonded to five P3- atoms to form distorted MoP5 square pyramids that share corners with ten equivalent MoP5 square pyramids, corners with six equivalent NiP4 tetrahedra, edges with six equivalent MoP5 square pyramids, and edges with six equivalent NiP4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.57 Å) Mo–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six equivalent MoP5 square pyramids, corners with ten equivalent NiP4 tetrahedra, edges with six equivalent MoP5 square pyramids, and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.38 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Mo2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a distorted trigonal planar geometry to six equivalent Mo2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNiP by Materials Project

MnNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn2+ is bonded to five P3- atoms to form distorted MnP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent MnP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent MnP5 trigonal bipyramids. There are one shorter (2.34 Å) and four longer (2.49 Å) Mn–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent MnP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent MnP5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.30 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Mn2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPW by Materials Project

NiWP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. W2+ is bonded to five P3- atoms to form distorted WP5 square pyramids that share corners with ten equivalent WP5 square pyramids, corners with six equivalent NiP4 tetrahedra, edges with six equivalent WP5 square pyramids, and edges with six equivalent NiP4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.58 Å) W–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six equivalent WP5 square pyramids, corners with ten equivalent NiP4 tetrahedra, edges with six equivalent WP5 square pyramids, and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.40 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent W2+ and three equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to three equivalent W2+ and six equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPPd by Materials Project

PdNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pd2+ is bonded to five P3- atoms to form distorted PdP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent PdP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent PdP5 trigonal bipyramids. There are one shorter (2.44 Å) and four longer (2.58 Å) Pd–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent PdP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent PdP5 trigonal bipyramids. There are two shorter (2.29 Å) and two longer (2.38 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted trigonal planar geometry to six equivalent Pd2+ and three equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Pd2+ and six equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗