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DOE OSTI2020

Materials Data on Sm3Hf by Materials Project

Sm3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Hf atoms to form SmSm8Hf4 cuboctahedra that share corners with twelve equivalent SmSm8Hf4 cuboctahedra, edges with eight equivalent HfSm12 cuboctahedra, edges with sixteen SmSm8Hf4 cuboctahedra, faces with four equivalent HfSm12 cuboctahedra, and faces with fourteen SmSm8Hf4 cuboctahedra. There are four shorter (3.48 Å) and four longer (3.50 Å) Sm–Sm bond lengths. All Sm–Hf bond lengths are 3.48 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Hf atoms to form SmSm8Hf4 cuboctahedra that share corners with four equivalent SmSm8Hf4 cuboctahedra, corners with eight equivalent HfSm12 cuboctahedra, edges with twenty-four SmSm8Hf4 cuboctahedra, faces with six equivalent HfSm12 cuboctahedra, and faces with twelve SmSm8Hf4 cuboctahedra. All Sm–Hf bond lengths are 3.50 Å. Hf is bonded to twelve Sm atoms to form HfSm12 cuboctahedra that share corners with four equivalent HfSm12 cuboctahedra, corners with eight equivalent SmSm8Hf4 cuboctahedra, edges with eight equivalent HfSm12 cuboctahedra, edges with sixteen equivalent SmSm8Hf4 cuboctahedra, faces with four equivalent HfSm12 cuboctahedra, and faces with fourteen SmSm8Hf4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Pd by Materials Project

Sm3Pd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Pd atoms to form distorted SmSm8Pd4 cuboctahedra that share corners with twelve equivalent SmSm8Pd4 cuboctahedra, edges with eight equivalent SmSm8Pd4 cuboctahedra, edges with eight equivalent PdSm12 cuboctahedra, faces with four equivalent PdSm12 cuboctahedra, and faces with ten equivalent SmSm8Pd4 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.54 Å) Sm–Sm bond lengths. All Sm–Pd bond lengths are 3.54 Å. In the second Sm site, Sm is bonded in a square co-planar geometry to eight equivalent Sm and four equivalent Pd atoms. All Sm–Pd bond lengths are 3.16 Å. Pd is bonded to twelve Sm atoms to form PdSm12 cuboctahedra that share corners with four equivalent PdSm12 cuboctahedra, edges with eight equivalent PdSm12 cuboctahedra, edges with sixteen equivalent SmSm8Pd4 cuboctahedra, faces with four equivalent PdSm12 cuboctahedra, and faces with eight equivalent SmSm8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Co7CuO20 by Materials Project

Sm3La5Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.69 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.69 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.78 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.73 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.68 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.74 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.76 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.95 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.71 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.94 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.85 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.09 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.96 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.93 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.95 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the seventeenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. In the nineteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.98 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. There are twenty-eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.99–2.29 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.98–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Co–O bond distances ranging from 1.99–2.29 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Co–O bond distances ranging from 2.00–2.29 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the twelfth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.98–2.30 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.96–2.05 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the twenty-first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the twenty-second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.96

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Ni7AgO20 by Materials Project

Sm3La5Ni7AgO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.96 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.91 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.48 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.87 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.55 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.81 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.84 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.70 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.92 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.46 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.95 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.58 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.08 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. In the nineteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.65 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. There are twenty-eight inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Ni–O bond distances ranging from 1.98–2.24 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ni–O bond distances ranging from 1.97–2.25 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.19 Å. In the eighth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Ni–O bond distances ranging from 1.96–2.26 Å. In the ninth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. In the tenth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ni–O bond distances ranging from 1.97–2.22 Å. In the eleventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the twelfth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the thirteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the fourteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the fifteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the sixteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the seventeenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the eighteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the nineteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ni–O bond distances ranging from 1.93–2.02 Å. In the twentieth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ni–O bond distances ranging from 1.93–2.06 Å. In the twenty-first Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the twenty-second Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octah

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ni7 by Materials Project

Sm2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.85–3.19 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with twelve equivalent NiSm5Ni7 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to four equivalent Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with sixteen NiSm5Ni7 cuboctahedra, edges with ten NiSm5Ni7 cuboctahedra, and faces with ten NiSm4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. In the fourth Ni site, Ni is bonded to five Sm and seven Ni atoms to form distorted NiSm5Ni7 cuboctahedra that share corners with seventeen NiSm6Ni6 cuboctahedra, edges with eight NiSm4Ni8 cuboctahedra, and faces with fourteen NiSm6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.50 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmSm3 by Materials Project

Sm3Pm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Pm atoms to form SmPm4Sm8 cuboctahedra that share corners with twelve equivalent SmPm4Sm8 cuboctahedra, edges with eight equivalent PmSm12 cuboctahedra, edges with sixteen SmPm4Sm8 cuboctahedra, faces with four equivalent PmSm12 cuboctahedra, and faces with fourteen SmPm4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.65 Å. All Sm–Pm bond lengths are 3.65 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Pm atoms to form SmPm4Sm8 cuboctahedra that share corners with four equivalent SmPm4Sm8 cuboctahedra, corners with eight equivalent PmSm12 cuboctahedra, edges with twenty-four SmPm4Sm8 cuboctahedra, faces with six equivalent PmSm12 cuboctahedra, and faces with twelve SmPm4Sm8 cuboctahedra. All Sm–Pm bond lengths are 3.65 Å. Pm is bonded to twelve Sm atoms to form PmSm12 cuboctahedra that share corners with four equivalent PmSm12 cuboctahedra, corners with eight equivalent SmPm4Sm8 cuboctahedra, edges with eight equivalent PmSm12 cuboctahedra, edges with sixteen equivalent SmPm4Sm8 cuboctahedra, faces with four equivalent PmSm12 cuboctahedra, and faces with fourteen SmPm4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge2Rh by Materials Project

Sm2RhGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to four equivalent Rh and seven Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.08–3.36 Å. There are a spread of Sm–Ge bond distances ranging from 3.06–3.36 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to two equivalent Rh and six Ge atoms. Both Sm–Rh bond lengths are 3.11 Å. There are a spread of Sm–Ge bond distances ranging from 3.09–3.17 Å. Rh is bonded in a 10-coordinate geometry to six Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.54–2.74 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.86 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm, one Rh, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(SiPd)2 by Materials Project

Sm3Pd2Si2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Pd and five Si atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Sm–Pd bond lengths. There are a spread of Sm–Si bond distances ranging from 3.07–3.29 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to four equivalent Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.00–3.19 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three Si atoms. The Pd–Pd bond length is 2.84 Å. There are one shorter (2.52 Å) and two longer (2.65 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sm and two equivalent Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to six Sm and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(GeRh)2 by Materials Project

Sm3Rh2Ge2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Sm–Rh bond distances ranging from 2.94–3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.04–3.38 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.07 Å) and two longer (3.16 Å) Sm–Rh bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.03–3.35 Å. Rh is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm and two equivalent Rh atoms. In the second Ge site, Ge is bonded to eight Sm and four equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing GeSm8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17CN by Materials Project

Sm2Fe17CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe, one C, and one N atom. There are a spread of Sm–Fe bond distances ranging from 3.08–3.36 Å. The Sm–C bond length is 2.56 Å. The Sm–N bond length is 2.48 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.75 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.57 Å. The Fe–N bond length is 1.93 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, a faceface with one CSm2Fe4 octahedra, and a faceface with one NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.66 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.44 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.86 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are two shorter (2.44 Å) and one longer (2.48 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.89 Å. In the seventh Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, corners with two equivalent NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, an edgeedge with one NSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the ninth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the tenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, faces with two equivalent CSm2Fe4 octahedra, and faces with two equivalent NSm2Fe4 octahedra. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(GeRu)2 by Materials Project

Sm3Ru2Ge2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are a spread of Sm–Ru bond distances ranging from 2.87–3.15 Å. There are a spread of Sm–Ge bond distances ranging from 3.09–3.54 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are two shorter (3.04 Å) and two longer (3.25 Å) Sm–Ru bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.06–3.41 Å. Ru is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.56–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ru atoms. In the second Ge site, Ge is bonded to eight Sm and four equivalent Ru atoms to form a mixture of distorted corner, edge, and face-sharing GeSm8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Zn22 by Materials Project

Sm3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.10–3.67 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.13–3.45 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with fifteen ZnSm2Zn10 cuboctahedra, edges with four ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the second Zn site, Zn is bonded to three Sm and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnSm3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the third Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with nineteen ZnSm2Zn10 cuboctahedra, edges with two equivalent ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.71 Å. In the fourth Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form ZnSm2Zn10 cuboctahedra that share corners with eighteen ZnSm2Zn10 cuboctahedra, edges with eight ZnSm3Zn9 cuboctahedra, and faces with eighteen ZnSm2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and nine Zn atoms. Both Zn–Zn bond lengths are 2.84 Å.

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(SiRu)2 by Materials Project

Sm3Ru2Si2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Si atoms. There are two shorter (3.06 Å) and two longer (3.19 Å) Sm–Ru bond lengths. There are a spread of Sm–Si bond distances ranging from 2.99–3.36 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four equivalent Ru and five Si atoms. There are a spread of Sm–Ru bond distances ranging from 2.86–3.09 Å. There are a spread of Sm–Si bond distances ranging from 3.06–3.55 Å. Ru is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Ru–Si bond distances ranging from 2.50–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ru atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Cd by Materials Project

Sm3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Cd atoms to form distorted SmSm8Cd4 cuboctahedra that share corners with twelve equivalent SmSm8Cd4 cuboctahedra, edges with eight equivalent CdSm12 cuboctahedra, edges with sixteen SmSm8Cd4 cuboctahedra, faces with four equivalent CdSm12 cuboctahedra, and faces with fourteen SmSm8Cd4 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Sm–Sm bond lengths. All Sm–Cd bond lengths are 3.50 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Cd atoms to form distorted SmSm8Cd4 cuboctahedra that share corners with four equivalent SmSm8Cd4 cuboctahedra, corners with eight equivalent CdSm12 cuboctahedra, edges with twenty-four SmSm8Cd4 cuboctahedra, faces with six equivalent CdSm12 cuboctahedra, and faces with twelve SmSm8Cd4 cuboctahedra. All Sm–Cd bond lengths are 3.47 Å. Cd is bonded to twelve Sm atoms to form CdSm12 cuboctahedra that share corners with four equivalent CdSm12 cuboctahedra, corners with eight equivalent SmSm8Cd4 cuboctahedra, edges with eight equivalent CdSm12 cuboctahedra, edges with sixteen equivalent SmSm8Cd4 cuboctahedra, faces with four equivalent CdSm12 cuboctahedra, and faces with fourteen SmSm8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ga2Sn3 by Materials Project

Sm3Ga2Sn3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ga and five Sn atoms. There are two shorter (3.00 Å) and two longer (3.33 Å) Sm–Ga bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.11–3.44 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ga and six Sn atoms. There are two shorter (3.26 Å) and two longer (3.35 Å) Sm–Ga bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.18–3.45 Å. Ga is bonded in a 1-coordinate geometry to six Sm, one Ga, and three Sn atoms. The Ga–Ga bond length is 3.09 Å. There are two shorter (2.93 Å) and one longer (3.14 Å) Ga–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, two equivalent Ga, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Sm, two equivalent Ga, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3GeO8 by Materials Project

Sm3GeO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.51 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.45 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.82–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sm and one Ge atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the third O site, O is bonded to three Sm and one Ge atom to form a mixture of edge and corner-sharing OSm3Ge tetrahedra. In the fourth O site, O is bonded to three Sm and one Ge atom to form a mixture of distorted edge and corner-sharing OSm3Ge tetrahedra. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3AlNi8 by Materials Project

Sm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.92–3.12 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.96 Å) and twelve longer (3.24 Å) Sm–Ni bond lengths. All Sm–Al bond lengths are 2.96 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Sm, six Ni, and one Al atom to form distorted NiSm5AlNi6 cuboctahedra that share corners with two equivalent AlSm3Ni9 cuboctahedra, corners with nineteen NiSm5AlNi6 cuboctahedra, edges with eight equivalent NiSm5AlNi6 cuboctahedra, faces with three equivalent AlSm3Ni9 cuboctahedra, and faces with seventeen NiSm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.57 Å. The Ni–Al bond length is 2.48 Å. In the second Ni site, Ni is bonded to three equivalent Sm, six equivalent Ni, and three equivalent Al atoms to form NiSm3Al3Ni6 cuboctahedra that share corners with three equivalent AlSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm5AlNi6 cuboctahedra, edges with six equivalent NiSm3Al3Ni6 cuboctahedra, faces with three equivalent AlSm3Ni9 cuboctahedra, and faces with twenty NiSm5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.96 Å. In the third Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with six equivalent AlSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm5AlNi6 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with twenty NiSm5AlNi6 cuboctahedra. Al is bonded to three equivalent Sm and nine Ni atoms to form distorted AlSm3Ni9 cuboctahedra that share corners with twenty-one NiSm5AlNi6 cuboctahedra, edges with six equivalent AlSm3Ni9 cuboctahedra, and faces with twenty-one NiSm5AlNi6 cuboctahedra.

36 MATERIALS SCIENCE↗