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DOE OSTI2020

Materials Data on FeNiP by Materials Project

FeNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Fe2+ is bonded to five P3- atoms to form distorted FeP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent FeP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent FeP5 trigonal bipyramids. There are one shorter (2.31 Å) and four longer (2.45 Å) Fe–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 FeP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent FeP5 trigonal bipyramids. There are two shorter (2.18 Å) and two longer (2.26 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 Fe2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Fe2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm6Ni20P13 by Materials Project

Sm6Ni20P13 crystallizes in the hexagonal P-6 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 2.93–2.98 Å. In the second 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 2.88–2.97 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 a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.38 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 2.28 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.64 Å. 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 2.27 Å. In the fifth Ni+1.35+ site, Ni+1.35+ 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 2.29–2.32 Å. In the sixth Ni+1.35+ site, Ni+1.35+ 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 2.32–2.35 Å. In the seventh Ni+1.35+ site, Ni+1.35+ 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 2.29–2.35 Å. In the eighth Ni+1.35+ site, Ni+1.35+ 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 2.28–2.36 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ 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 Sm2+ and five Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CoNiP by Materials Project

CoNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Co1+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent CoP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are one shorter (2.28 Å) and four longer (2.44 Å) Co–P bond lengths. Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are two shorter (2.18 Å) and two longer (2.24 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 Co1+ and six equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Co1+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CrNiP by Materials Project

NiCrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr2+ is bonded to five P3- atoms to form distorted CrP5 square pyramids that share corners with ten equivalent CrP5 square pyramids, corners with six equivalent NiP4 tetrahedra, edges with six equivalent CrP5 square pyramids, and edges with six equivalent NiP4 tetrahedra. There are one shorter (2.36 Å) and four longer (2.50 Å) Cr–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six equivalent CrP5 square pyramids, corners with ten equivalent NiP4 tetrahedra, edges with six equivalent CrP5 square pyramids, and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.31 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 Cr2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Cr2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba(Ni5P3)2 by Materials Project

Ba(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve P3- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.70 Å. There are four 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 distorted corner and edge-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.31–2.47 Å. In the second 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 two shorter (2.26 Å) and two longer (2.35 Å) Ni–P bond lengths. 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 2.19–2.27 Å. In the fourth 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 2.21–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Ba2+ and eight Ni+1.60+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Co3Ni9P4 by Materials Project

Co3Ni9P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Co–P bond lengths. In the second Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Co–P bond lengths. In the third Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) Co–P bond lengths. There are nine inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.32 Å. In the second Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.33 Å. In the third Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.32 Å. In the fourth Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. In the fifth Ni1+ site, Ni1+ 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 2.27–2.33 Å. In the sixth Ni1+ site, Ni1+ 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 2.28–2.34 Å. In the seventh Ni1+ site, Ni1+ 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 2.29–2.34 Å. In the eighth Ni1+ site, Ni1+ 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 2.28–2.33 Å. In the ninth Ni1+ site, Ni1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.21 Å) and one longer (2.28 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 one Co1+ and eight Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two Co1+ and seven Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Co1+ and eight Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two Co1+ and seven Ni1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ni8P3 by Materials Project

Ni8P3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ni+1.12+ sites. In the first Ni+1.12+ site, Ni+1.12+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. In the second Ni+1.12+ site, Ni+1.12+ 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 2.23–2.53 Å. In the third Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.44 Å) Ni–P bond lengths. In the fourth Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of distorted edge, face, and corner-sharing NiP4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.40 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 10-coordinate geometry to ten Ni+1.12+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to ten Ni+1.12+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to eight Ni+1.12+ atoms.

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Materials Data on Sr(Ni5P3)2 by Materials Project

Sr(Ni5P3)2 crystallizes in the orthorhombic Cmce 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 3.20–3.56 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Ni–P bond distances ranging from 2.31–2.46 Å. In the second 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 two shorter (2.25 Å) and two longer (2.34 Å) Ni–P bond lengths. 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 a spread of Ni–P bond distances ranging from 2.17–2.30 Å. In the fourth 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 2.20–2.32 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six 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.

36 MATERIALS SCIENCE↗
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Materials Data on Eu(Ni5P3)2 by Materials Project

Eu(Ni5P3)2 crystallizes in the orthorhombic Cmce 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 3.19–3.56 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Ni–P bond distances ranging from 2.32–2.48 Å. In the second 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 two shorter (2.24 Å) and two longer (2.34 Å) Ni–P bond lengths. 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 a spread of Ni–P bond distances ranging from 2.16–2.29 Å. In the fourth 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 2.19–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Eu2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one 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.

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Materials Data on NiP4N2O19 by Materials Project

(NiP4(NO8)2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one NiP4(NO8)2 ribbon oriented in the (1, 1, 1) direction. In the NiP4(NO8)2 ribbon, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.17 Å. In the second Ni site, Ni is bonded in an octahedral geometry to six O atoms. There are four shorter (1.92 Å) and two longer (2.40 Å) Ni–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.47–1.82 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.71 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.71 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.84 Å) N–O bond length. In the second N site, N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.24 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one N atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ni atom.

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Materials Data on Sr(NiP2)2 by Materials Project

Sr(NiP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent P1- atoms to form distorted SrP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra and edges with four equivalent SrP8 hexagonal bipyramids. There are four shorter (3.12 Å) and four longer (3.14 Å) Sr–P bond lengths. Ni1+ is bonded to four equivalent P1- atoms to form NiP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.22 Å) Ni–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ni1+, and two equivalent P1- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on Th(NiP)2 by Materials Project

Th(NiP)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Th–P bond distances ranging from 2.92–3.10 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ 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. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to three equivalent Th4+ and four Ni1+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four Ni1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrNi5P3 by Materials Project

SrNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Sr–P bond distances ranging from 3.10–3.26 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 edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.35 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 2.19–2.37 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 2.32 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Sr2+ and six Ni+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sr2+ and seven Ni+1.40+ atoms.

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Materials Data on Sr(NiP)2 by Materials Project

SrNi2P2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.16 Å) and four longer (3.19 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Sr–P bond lengths are 3.24 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Sr2+ and four Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four Ni2+, and one P3- atom. The P–P bond length is 2.51 Å.

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Materials Data on SrNi9P5 by Materials Project

SrNi9P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent P3- atoms. All Sr–P bond lengths are 3.33 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.51 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.44+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on EuNi5P3 by Materials Project

EuNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Eu–P bond distances ranging from 3.05–3.26 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 edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.32 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 2.17–2.38 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 2.32 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Eu2+ and six Ni+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Eu2+ and seven Ni+1.40+ atoms.

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DOE OSTI2020

Materials Data on Pr2Ni3P4 by Materials Project

Pr2Ni3P4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to nine P3- atoms. There are a spread of Pr–P bond distances ranging from 3.01–3.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. In the second Ni2+ site, Ni2+ is bonded to four equivalent P3- atoms to form corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.28 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to five equivalent Pr3+, two equivalent Ni2+, and one P3- atom. The P–P bond length is 2.39 Å. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni2+, and one P3- atom.

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