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DOE OSTI2020

Materials Data on Pr2Ni7P4 by Materials Project

Pr2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.33 Å. There are a spread of Pr–P bond distances ranging from 2.98–3.07 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Pr–P bond distances ranging from 2.92–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.54 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Pr and three P atoms. There are one shorter (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.40 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three Pr and three P atoms. There are one shorter (2.18 Å) and two longer (2.33 Å) Ni–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Pr and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NiP)2 by Materials Project

PrNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.07 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 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ni7P5 by Materials Project

Pr3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.10 Å. There are two shorter (2.95 Å) and four longer (3.05 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 4-coordinate geometry to nine Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.11 Å. There are a spread of Pr–P bond distances ranging from 2.95–3.05 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.00–3.14 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.05 Å. In the fourth Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.00–3.15 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.04 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.12 Å. There are four shorter (3.04 Å) and two longer (3.05 Å) Pr–P bond lengths. In the sixth Pr site, Pr is bonded in a 9-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.14 Å. There are a spread of Pr–P bond distances ranging from 3.03–3.05 Å. In the seventh Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.14 Å. There are four shorter (3.01 Å) and two longer (3.04 Å) Pr–P bond lengths. In the eighth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.15 Å. There are a spread of Pr–P bond distances ranging from 3.00–3.05 Å. In the ninth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.13 Å. There are a spread of Pr–P bond distances ranging from 3.00–3.05 Å. In the tenth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.10 Å. There are a spread of Pr–P bond distances ranging from 3.01–3.05 Å. In the eleventh Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.13 Å. There are four shorter (3.01 Å) and two longer (3.06 Å) Pr–P bond lengths. In the twelfth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.10 Å. There are a spread of Pr–P bond distances ranging from 3.01–3.04 Å. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, two equivalent Ni, and four P atoms to form distorted NiPr3Ni2P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, an edgeedge with one NiPr4P4 tetrahedra, and faces with five NiPr3Ni2P4 tetrahedra. Both Ni–Ni bond lengths are 2.59 Å. There are a spread of Ni–P bond distances ranging from 2.33–2.38 Å. In the second Ni site, Ni is bonded to three Pr and four P atoms to form distorted NiPr3P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr3P4 tetrahedra, and faces with three NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.37 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, one Ni, and four P atoms. The Ni–Ni bond length is 2.42 Å. There are a spread of Ni–P bond distances ranging from 2.27–2.40 Å. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with six NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with two equivalent NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.41 Å. In the eighth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with eight NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with three NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.40 Å. In the ninth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.38 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr3P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr3Ni2P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the thirteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the fourteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fifteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.31 Å. In the seventeenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the nineteenth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share a cornercorner with one NiPr4P4 tetrahedra, edges with four NiPr3Ni2P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twentieth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share a cornercorner with one NiPr4P4 tetrahedra, edges with four NiPr3P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-first Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-second Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with three NiPr3P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-third Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with three NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.17 Å) and two longer (2.39 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Pr and three P atoms. There are one shorter (2.19 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Pr, three Ni, and three P atoms. There are one shorter (2.18 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the third P site, P is bonded in a 6-coordinate geometry to two equivalent Pr and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fifth P site, P is bonded in a 6-coordinate geometry to two equivalent Pr and six Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the seventh P site, P is bonded in a 7-coordinate geometry to two equivalent Pr and five Ni atoms. In the eighth P site, P is bonded in a 7-coordinate geometry to two equivalent Pr and five Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the thirteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the seventeenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the eighteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the nineteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the twentieth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ni12P5 by Materials Project

Pr2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Ni and four P atoms. There are a spread of Pr–Ni bond distances ranging from 2.99–3.48 Å. There are two shorter (2.98 Å) and two longer (3.01 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Pr–P bond distances ranging from 3.06–3.13 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Pr and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.14 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third 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 fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.27 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to one Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.42 Å. In the sixth 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 2.20–2.43 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr and three equivalent P atoms. There are one shorter (2.19 Å) and two longer (2.34 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Pr and three P atoms. There are one shorter (2.17 Å) and two longer (2.31 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to one Pr and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Pr and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to one Pr and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and three P atoms. There are one shorter (2.18 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 two equivalent Pr and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Pr and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Ni18P11 by Materials Project

Pr8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.00–3.13 Å. There are two shorter (3.01 Å) and four longer (3.03 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.12 Å. There are four shorter (3.01 Å) and two longer (3.04 Å) Pr–P bond lengths. In the third Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 2.95–3.16 Å. All Pr–P bond lengths are 3.09 Å. In the fourth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.11 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.05 Å. In the fifth Pr site, Pr is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing PrNi6P6 cuboctahedra. All Pr–Ni bond lengths are 3.05 Å. All Pr–P bond lengths are 3.03 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. All Ni–P bond lengths are 2.30 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Pr, one Ni, and three P atoms. The Ni–Ni bond length is 2.54 Å. There are one shorter (2.22 Å) and two longer (2.37 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Pr, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.47 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Pr and eight Ni atoms. Both Ni–Ni bond lengths are 2.38 Å. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Pr and three P atoms. There are two shorter (2.26 Å) and one longer (2.32 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.36 Å. In the eighth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.36 Å. In the ninth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge and face-sharing NiPr4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9(Ni13P6)2 by Materials Project

Pr9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.19 Å. All Pr–P bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.14 Å. All Pr–P bond lengths are 3.00 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 2.99–3.12 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Pr–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Pr, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Pr and eight Ni atoms. There are two shorter (2.39 Å) and two longer (2.52 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Pr, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Pr, one Ni, and three P atoms. There are one shorter (2.24 Å) and two longer (2.36 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Ni20P13 by Materials Project

Pr6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 pentagonal pyramids that share corners with four equivalent PrP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent PrP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent PrP6 pentagonal pyramids. There are a spread of Pr–P bond distances ranging from 2.96–3.02 Å. In the second Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 pentagonal pyramids that share corners with four equivalent PrP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent PrP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent PrP6 pentagonal pyramids. There are two shorter (2.92 Å) and four longer (3.01 Å) Pr–P bond lengths. 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 PrP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.40 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 2.33 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 2.26–2.64 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 2.33 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 PrP6 pentagonal pyramids, corners with five NiP4 tetrahedra, edges with four PrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 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 PrP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.38 Å) Ni–P bond lengths. 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 PrP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with four PrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.37 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 PrP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and five Ni+1.05+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ 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 Pr3+ and five Ni+1.05+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNiP by Materials Project

PrNiP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing PrNi6P6 cuboctahedra. All Pr–Ni bond lengths are 3.08 Å. All Pr–P bond lengths are 3.07 Å. In the second Pr site, Pr is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing PrNi6P6 cuboctahedra. All Pr–Ni bond lengths are 3.06 Å. All Pr–P bond lengths are 3.07 Å. Ni is bonded in a distorted trigonal planar geometry to six Pr and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. P is bonded in a 3-coordinate geometry to six Pr and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗