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DOE OSTI2020

Materials Data on Ba3Si23 by Materials Project

Ba3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the second Si site, Si is bonded to four Ba and four Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-two SiBa4Si4 tetrahedra, edges with two equivalent SiBa4Si4 tetrahedra, and faces with eight SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-four SiBa4Si4 tetrahedra and faces with eight equivalent SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the fifth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with nineteen SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with four SiBa4Si4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with twenty-one SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with three SiBa4Si4 tetrahedra. The Si–Ba bond length is 3.83 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Ba bond length is 3.95 Å. The Si–Si bond length is 2.49 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Si23 by Materials Project

K4Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to twenty Si+0.17- atoms. There are eight shorter (3.31 Å) and twelve longer (3.40 Å) K–Si bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Si+0.17- atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Si+0.17- atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. There are ten inequivalent Si+0.17- sites. In the first Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the second Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the third Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the fourth Si+0.17- site, Si+0.17- is bonded to four K1+ and four Si+0.17- atoms to form a mixture of distorted corner and edge-sharing SiK4Si4 tetrahedra. The Si–Si bond length is 2.42 Å. In the fifth Si+0.17- site, Si+0.17- is bonded to four equivalent K1+ and four equivalent Si+0.17- atoms to form distorted corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the sixth Si+0.17- site, Si+0.17- is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Si+0.17- atoms. In the seventh Si+0.17- site, Si+0.17- is bonded in a 5-coordinate geometry to one K1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eighth Si+0.17- site, Si+0.17- is bonded in a 5-coordinate geometry to one K1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. In the tenth Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.34 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.10 Å. There are a spread of Mg–O bond distances ranging from 2.01–2.30 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.66–1.72 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.65–1.73 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is three shorter (1.66 Å) and one longer (1.73 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.65–1.74 Å. H is bonded in a single-bond geometry to one Mg and two O atoms. There is one shorter (1.03 Å) and one longer (1.77 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mg, one Si, and one H atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Mg, one Si, and one H atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the nineteenth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twentieth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3SiGe2 by Materials Project

Co3Ge2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to four Ge and three Si atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.55 Å. There are a spread of Co–Si bond distances ranging from 2.31–2.60 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to six Ge and one Si atom. There are a spread of Co–Ge bond distances ranging from 2.37–2.59 Å. The Co–Si bond length is 2.32 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to six Ge and one Si atom. There are a spread of Co–Ge bond distances ranging from 2.37–2.60 Å. The Co–Si bond length is 2.32 Å. In the fourth Co site, Co is bonded in a 7-coordinate geometry to four Ge and three Si atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.58 Å. There are two shorter (2.32 Å) and one longer (2.62 Å) Co–Si bond lengths. In the fifth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two equivalent Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.55 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Co–Si bond lengths. In the sixth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two equivalent Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.55 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Co–Si bond lengths. In the seventh Co site, Co is bonded in a 7-coordinate geometry to three Ge and four Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.52 Å. There are a spread of Co–Si bond distances ranging from 2.36–2.56 Å. In the eighth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.56 Å. There are one shorter (2.34 Å) and one longer (2.57 Å) Co–Si bond lengths. In the ninth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.55 Å. There are one shorter (2.36 Å) and one longer (2.57 Å) Co–Si bond lengths. In the tenth Co site, Co is bonded in a 7-coordinate geometry to four Ge and three Si atoms. There are a spread of Co–Ge bond distances ranging from 2.40–2.54 Å. There are a spread of Co–Si bond distances ranging from 2.35–2.55 Å. In the eleventh Co site, Co is bonded in a 7-coordinate geometry to four Ge and three Si atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.54 Å. There are a spread of Co–Si bond distances ranging from 2.35–2.57 Å. In the twelfth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two equivalent Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.56 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Co–Si bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two equivalent Si atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ge–Si bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two equivalent Si atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ge–Si bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and three Si atoms. There are a spread of Ge–Si bond distances ranging from 2.79–2.86 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and three Si atoms. There are one shorter (2.83 Å) and two longer (2.85 Å) Ge–Si bond lengths. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two equivalent Si atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ge–Si bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and four Si atoms. There are a spread of Ge–Si bond distances ranging from 2.80–2.87 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two Si atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ge–Si bond lengths. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two Si atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Ge–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Co, four Ge, and two equivalent Si atoms. Both Si–Si bond lengths are 2.80 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to seven Co and six Ge atoms. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Co and six Ge atoms. In the fourth Si site, Si is bonded in a 5-coordinate geometry to seven Co, four Ge, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY9Si8 by Materials Project

LaY9Si8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of La–Si bond distances ranging from 3.10–3.62 Å. There are nine inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.88–3.02 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.03 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.89–3.03 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.89–3.04 Å. In the fifth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.93–3.31 Å. In the sixth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.96–3.26 Å. In the seventh Y site, Y is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 3.05–3.68 Å. In the eighth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Y–Si bond distances ranging from 3.03–3.15 Å. In the ninth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Y–Si bond distances ranging from 3.09–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent La, six Y, and one Si atom. The Si–Si bond length is 2.55 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. The Si–Si bond length is 2.50 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. The Si–Si bond length is 2.53 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to one La, six Y, and one Si atom. In the eighth Si site, Si is bonded in a 8-coordinate geometry to one La, six Y, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaSi23 by Materials Project

NaBa3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.29 Å) and twelve longer (3.38 Å) Na–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Ba bond length is 3.84 Å. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are one shorter (2.42 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded to four Ba and four Si atoms to form a mixture of distorted edge and corner-sharing SiBa4Si4 tetrahedra. In the eighth Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. In the ninth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMgSi2 by Materials Project

CeMgSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Mg–Si bond lengths. Ce is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.20 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. The Si–Si bond length is 2.31 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. There are two shorter (2.75 Å) and two longer (2.76 Å) Si–Mg bond lengths. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.09 Å) and four longer (3.20 Å) Si–Ce bond lengths. Both Si–Si bond lengths are 2.35 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. Both Si–Si bond lengths are 2.35 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. The Si–Si bond length is 2.31 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. There are two shorter (2.75 Å) and two longer (2.76 Å) Si–Mg bond lengths. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.09 Å) and four longer (3.20 Å) Si–Ce bond lengths. There are one shorter (2.31 Å) and two longer (2.35 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Fe29Si5 by Materials Project

Pr4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Pr–Fe bond distances ranging from 3.03–3.34 Å. There are one shorter (3.14 Å) and one longer (3.37 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Pr–Fe bond distances ranging from 3.03–3.36 Å. The Pr–Si bond length is 3.13 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. There are a spread of Fe–Si bond distances ranging from 2.44–2.85 Å. In the second Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. There are one shorter (2.74 Å) and one longer (2.75 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. Both Fe–Si bond lengths are 2.75 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. There are a spread of Fe–Si bond distances ranging from 2.44–2.85 Å. In the fifth Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. Both Fe–Si bond lengths are 2.70 Å. In the sixth Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.72 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded to three Pr, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.55 Å. There are one shorter (2.43 Å) and one longer (2.62 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. The Fe–Si bond length is 2.59 Å. In the ninth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.46 Å. The Fe–Si bond length is 2.59 Å. In the tenth Fe site, Fe is bonded to three Pr, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are one shorter (2.42 Å) and one longer (2.63 Å) Fe–Si bond lengths. In the eleventh Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Si bond length is 2.62 Å. In the twelfth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. The Fe–Si bond length is 2.53 Å. In the thirteenth Fe site, Fe is bonded to two Pr, eight Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.59 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.61 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Pr, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to one Pr, eleven Fe, and two Si atoms. The Si–Si bond length is 2.51 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Pr, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Fe29Si5 by Materials Project

Er4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Er–Fe bond distances ranging from 2.87–3.26 Å. There are one shorter (3.05 Å) and one longer (3.30 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Er–Fe bond distances ranging from 2.88–3.29 Å. The Er–Si bond length is 3.04 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Er, seven Fe, and two Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with sixteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe8Si cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.55 Å. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with nine FeEr2Fe8Si2 cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. The Fe–Si bond length is 2.54 Å. In the third Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with sixteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr3Fe7Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.56 Å. The Fe–Si bond length is 2.54 Å. In the fourth Fe site, Fe is bonded to three Er, seven Fe, and two Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with eight FeEr2Fe8Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. There are one shorter (2.36 Å) and one longer (2.58 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr2Fe8Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.58 Å. The Fe–Si bond length is 2.56 Å. In the sixth Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form distorted FeEr3Fe8Si cuboctahedra that share corners with fifteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe7Si2 cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.58 Å. The Fe–Si bond length is 2.48 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.95 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.51 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and three Si atoms. There are one shorter (2.44 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.41–2.95 Å. In the eleventh Fe site, Fe is bonded to two Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with twelve FeEr2Fe8Si2 cuboctahedra, edges with five FeEr3Fe8Si cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.74 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are one shorter (2.77 Å) and one longer (2.78 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Er, eight Fe, and two Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe7Si2 cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr3Fe8Si cuboctahedra, edges with six FeEr3Fe7Si2 cuboctahedra, and faces with ten FeEr3Fe7Si2 cuboctahedra. Both Fe–Si bond lengths are 2.47 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr3Fe8Si cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.52 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with six FeEr3Fe8Si cuboctahedra, and faces with ten FeEr3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.68 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Er, eleven Fe, and two Si atoms. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Er, twelve Fe, and one Si atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Fe29Si5 by Materials Project

Nd4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.01–3.33 Å. The Nd–Si bond length is 3.08 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Nd–Fe bond distances ranging from 3.00–3.31 Å. There are one shorter (3.10 Å) and one longer (3.34 Å) Nd–Si bond lengths. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.85 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. Both Fe–Si bond lengths are 2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.85 Å. In the fourth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. There are one shorter (2.74 Å) and one longer (2.75 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. Both Fe–Si bond lengths are 2.72 Å. In the sixth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.50 Å. The Fe–Si bond length is 2.57 Å. In the eighth Fe site, Fe is bonded to three Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. There are one shorter (2.41 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.48 Å) Fe–Fe bond lengths. There are one shorter (2.40 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.45 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.50 Å. In the twelfth Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Nd, eight Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.57 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.51 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.59 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.73 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Nd, twelve Fe, and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 11-coordinate geometry to one Nd, eleven Fe, and two Si atoms. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Fe29Si5 by Materials Project

Ho4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.87–3.26 Å. There are one shorter (3.06 Å) and one longer (3.32 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Ho–Fe bond distances ranging from 2.89–3.30 Å. The Ho–Si bond length is 3.04 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.58 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.97 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.58 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.41–2.97 Å. In the fifth Fe site, Fe is bonded to two Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with twelve FeHo2Fe8Si2 cuboctahedra, edges with five FeHo2Fe8Si2 cuboctahedra, and faces with twelve FeHo3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.58 Å. Both Fe–Si bond lengths are 2.77 Å. In the seventh Fe site, Fe is bonded to three Ho, seven Fe, and two Si atoms to form distorted FeHo3Fe7Si2 cuboctahedra that share corners with sixteen FeHo2Fe8Si2 cuboctahedra, edges with seven FeHo3Fe8Si cuboctahedra, and faces with twelve FeHo2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.48 Å. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.44 Å. The Fe–Si bond length is 2.54 Å. In the ninth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.41 Å. The Fe–Si bond length is 2.54 Å. In the tenth Fe site, Fe is bonded to three Ho, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo3Fe7Si2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.36 Å) and one longer (2.58 Å) Fe–Si bond lengths. In the eleventh Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.39 Å. The Fe–Si bond length is 2.57 Å. In the twelfth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form distorted FeHo3Fe8Si cuboctahedra that share corners with fifteen FeHo2Fe8Si2 cuboctahedra, edges with seven FeHo3Fe7Si2 cuboctahedra, and faces with twelve FeHo2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å. The Fe–Si bond length is 2.48 Å. In the thirteenth Fe site, Fe is bonded to two Ho, eight Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe8Si2 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.53 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with fourteen FeHo2Fe8Si2 cuboctahedra, edges with six FeHo3Fe7Si2 cuboctahedra, and faces with ten FeHo2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.46 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.52 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with sixteen FeHo2Fe8Si2 cuboctahedra, edges with six FeHo3Fe8Si cuboctahedra, and faces with ten FeHo3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.55 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.70 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Ho, eleven Fe, and two Si atoms. The Si–Si bond length is 2.49 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Ho, twelve Fe, and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe29Si5 by Materials Project

Y4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Y–Fe bond distances ranging from 2.91–3.32 Å. The Y–Si bond length is 3.06 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Y–Fe bond distances ranging from 2.90–3.28 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Y–Si bond lengths. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.43–3.01 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.42–3.00 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.84 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. Both Fe–Si bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. Both Fe–Si bond lengths are 2.72 Å. In the seventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.46 Å. The Fe–Si bond length is 2.56 Å. In the eighth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.51 Å. There are one shorter (2.38 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.46 Å) Fe–Fe bond lengths. There are one shorter (2.38 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.43 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form distorted FeY3Fe8Si cuboctahedra that share corners with sixteen FeY2Fe8Si2 cuboctahedra, edges with seven FeY3Fe8Si cuboctahedra, and faces with thirteen FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.49 Å. In the twelfth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Y, eight Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.55 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with eighteen FeY2Fe8Si2 cuboctahedra, edges with six FeY3Fe8Si cuboctahedra, and faces with fourteen FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to one Y, eleven Fe, and two Si atoms. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Fe29Si5 by Materials Project

Dy4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Dy–Fe bond distances ranging from 2.86–3.26 Å. There are one shorter (3.07 Å) and one longer (3.34 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Dy–Fe bond distances ranging from 2.88–3.32 Å. The Dy–Si bond length is 3.06 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, seven Fe, and two Si atoms to form distorted FeDy3Fe7Si2 cuboctahedra that share corners with sixteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe8Si cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.36 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form distorted FeDy3Fe8Si cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with nine FeDy2Fe8Si2 cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.58 Å. The Fe–Si bond length is 2.54 Å. In the third Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form FeDy3Fe8Si cuboctahedra that share corners with sixteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy3Fe7Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.56 Å. The Fe–Si bond length is 2.55 Å. In the fourth Fe site, Fe is bonded to three Dy, seven Fe, and two Si atoms to form distorted FeDy3Fe7Si2 cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with eight FeDy2Fe8Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.58 Å. There are one shorter (2.37 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form FeDy3Fe8Si cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy2Fe8Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.62 Å. The Fe–Si bond length is 2.58 Å. In the sixth Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form distorted FeDy3Fe8Si cuboctahedra that share corners with fifteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe7Si2 cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. The Fe–Si bond length is 2.49 Å. In the seventh Fe site, Fe is bonded in a 11-coordinate geometry to two equivalent Dy, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.44–3.06 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded in a 11-coordinate geometry to two Dy, seven Fe, and three Si atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.43–3.05 Å. In the eleventh Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with twelve FeDy2Fe8Si2 cuboctahedra, edges with five FeDy3Fe8Si cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.73 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Si atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Dy, eight Fe, and two Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe7Si2 cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy3Fe8Si cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy3Fe8Si cuboctahedra, edges with six FeDy3Fe7Si2 cuboctahedra, and faces with ten FeDy3Fe7Si2 cuboctahedra. Both Fe–Si bond lengths are 2.47 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with six FeDy3Fe8Si cuboctahedra, and faces with ten FeDy3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.75 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Dy, eleven Fe, and two Si atoms. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Dy, twelve Fe, and one Si atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10Si17 by Materials Project

Ho10Si17 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.31 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.25 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to eleven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.93–3.37 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are one shorter (2.34 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Ho and two Si atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.40 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Ho and two Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Ho and two Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.42 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.40 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Ho and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.01 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are two shorter (2.91 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.18 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.84–3.04 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and eight Si atoms. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.15 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.98 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.08 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.51 Å) and two longer (2.91 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.52 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.91 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.70 Å) and one longer (2.97 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.55 Å) and one longer (2.92 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Mg and six Si atoms. Both Si–Si bond lengths are 2.91 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.78–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and eight Si atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.89 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.88 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.82 Å) and one longer (2.88 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.58 Å) and one longer (2.65 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Si3Ni2 by Materials Project

Pr6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are two shorter (3.15 Å) and one longer (3.21 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.19 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.20 Å. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.02 Å) and two longer (3.16 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.18 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.05 Å) and two longer (3.13 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.19 Å. In the sixth Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. All Pr–Si bond lengths are 3.18 Å. In the seventh Pr site, Pr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.26 Å. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Pr–Ni bond length is 3.22 Å. There are a spread of Pr–Si bond distances ranging from 3.14–3.30 Å. In the ninth Pr site, Pr is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Pr–Ni bond length is 3.17 Å. There are a spread of Pr–Si bond distances ranging from 3.14–3.29 Å. In the tenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.35 Å. There are three shorter (3.15 Å) and two longer (3.22 Å) Pr–Si bond lengths. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.32 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.14 Å) and two longer (3.32 Å) Pr–Ni bond lengths. There are two shorter (3.09 Å) and one longer (3.24 Å) Pr–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Pr and two equivalent Ni atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Ni–Si bond length is 2.46 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Si3Ni2 by Materials Project

La6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.95 Å. There are one shorter (3.16 Å) and two longer (3.18 Å) La–Si bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.22 Å. In the third La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.23 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.96 Å) and two longer (3.16 Å) La–Ni bond lengths. The La–Si bond length is 3.14 Å. In the fifth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.01 Å) and two longer (3.13 Å) La–Ni bond lengths. The La–Si bond length is 3.12 Å. In the sixth La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.97 Å. There are one shorter (3.14 Å) and two longer (3.20 Å) La–Si bond lengths. In the seventh La site, La is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of La–Si bond distances ranging from 3.09–3.24 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.16 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the ninth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.14 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.29 Å. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.19 Å. There are a spread of La–Si bond distances ranging from 3.13–3.31 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.16 Å) and two longer (3.29 Å) La–Ni bond lengths. There are two shorter (3.06 Å) and one longer (3.19 Å) La–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six La and two equivalent Ni atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six La and three Si atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six La, two Ni, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom.

36 MATERIALS SCIENCE↗