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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 Sm(NiP)2 by Materials Project

SmNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Sm–P bond lengths are 3.02 Å. 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. P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm25Ni49P33 by Materials Project

Sm25Ni49P33 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fifteen inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. There are two shorter (3.05 Å) and two longer (3.06 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.95–3.10 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the fifth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the sixth Sm site, Sm is bonded to six Ni and six P atoms to form face-sharing SmNi6P6 cuboctahedra. All Sm–Ni bond lengths are 3.01 Å. All Sm–P bond lengths are 2.99 Å. In the seventh Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the eighth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Sm–P bond lengths. In the ninth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.96–3.10 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Sm–P bond lengths. In the eleventh Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the twelfth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Sm–P bond lengths. In the thirteenth Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. All Sm–P bond lengths are 3.05 Å. In the fourteenth Sm site, Sm is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing SmNi6P6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.00 Å) Sm–Ni bond lengths. All Sm–P bond lengths are 2.99 Å. In the fifteenth Sm site, Sm is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing SmNi6P6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.00 Å) Sm–Ni bond lengths. All Sm–P bond lengths are 2.99 Å. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted single-bond geometry to two Sm, four Ni, and one P atom. All Ni–Ni bond lengths are 2.45 Å. The Ni–P bond length is 2.17 Å. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the fourth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the tenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.50 Å. In the eleventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the twelfth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the fifteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the sixteenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. In the seventeenth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the nineteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the twentieth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-first Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-second Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the twenty-eighth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. There are nineteen inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the tenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the thirteenth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the seventeenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eighteenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the nineteenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ni12P7 by Materials Project

Sm2Ni12P7 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 to six equivalent P3- atoms to form distorted SmP6 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 SmP6 pentagonal pyramids. All Sm–P bond lengths are 2.91 Å. In the second Sm2+ site, Sm2+ is bonded to six equivalent P3- atoms to form distorted SmP6 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 SmP6 pentagonal pyramids. All Sm–P bond lengths are 2.90 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three SmP6 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 2.27–2.33 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one SmP6 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 2.15–2.33 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three SmP6 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 2.28–2.37 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four SmP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one SmP6 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 2.26–2.56 Å. 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 Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9(Ni13P6)2 by Materials Project

Sm9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.18 Å. All Sm–P bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 3.02–3.12 Å. All Sm–P bond lengths are 2.97 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.12 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–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 Sm and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, 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 Sm and eight Ni atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Sm, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. There are one shorter (2.25 Å) and two longer (2.37 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 Sm and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Sm8Ni18P11 by Materials Project

Sm8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.97–3.09 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are four shorter (3.00 Å) and four longer (3.08 Å) Sm–Ni bond lengths. There are four shorter (2.96 Å) and two longer (3.01 Å) Sm–P bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. All Sm–P bond lengths are 3.04 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.01 Å. In the fifth Sm site, Sm is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing SmNi6P6 cuboctahedra. All Sm–Ni bond lengths are 3.00 Å. All Sm–P bond lengths are 2.98 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.52 Å. There are one shorter (2.21 Å) and two longer (2.36 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.45 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 Sm 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 Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the ninth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted face and edge-sharing NiSm4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 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 Sm and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmNiP by Materials Project

SmNiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six equivalent P3- atoms to form a mixture of edge, face, and corner-sharing SmP6 octahedra. All Sm–P bond lengths are 3.02 Å. In the second Sm2+ site, Sm2+ is bonded to six equivalent P3- atoms to form a mixture of distorted edge, face, and corner-sharing SmP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Sm–P bond lengths are 3.02 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.28 Å. P3- is bonded in a 3-coordinate geometry to six Sm2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ni7P5 by Materials Project

Sm3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve 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 2.90–3.01 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 2.90–3.01 Å. In the third Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth 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 2.93–2.99 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.98 Å) and four longer (3.00 Å) Sm–P bond lengths. In the sixth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.97 Å) and four longer (3.00 Å) Sm–P bond lengths. In the seventh Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (3.00 Å) Sm–P bond lengths. In the eighth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.95 Å) and two longer (3.00 Å) Sm–P bond lengths. In the ninth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.95–3.01 Å. In the tenth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.95–3.01 Å. In the eleventh Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.94–3.01 Å. In the twelfth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (3.01 Å) Sm–P bond lengths. There are twenty-eight inequivalent Ni+1.29+ sites. In the first Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. In the second Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.33 Å) Ni–P bond lengths. In the third Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the fourth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the fifth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the sixth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 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 seventh Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the ninth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the tenth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.41 Å. In the eleventh Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.35 Å. In the twelfth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.37 Å. In the thirteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Ni–P bond lengths. In the fourteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fifteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Ni–P bond lengths. In the sixteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.27 Å. In the seventeenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the eighteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the nineteenth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.37 Å. In the twentieth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.38 Å. In the twenty-first Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.36 Å. In the twenty-second Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-third Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the twenty-fourth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the twenty-fifth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-sixth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-seventh Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-eighth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.29+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.29+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and fi

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