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DOE OSTI2020

Materials Data on Mn3Fe3Si2 by Materials Project

Mn3Fe3Si2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Si bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to five Mn and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to seven Mn and one Fe atom. The Fe–Fe bond length is 2.43 Å. In the third Fe site, Fe is bonded in a 8-coordinate geometry to six Mn, four Fe, and four Si atoms. All Fe–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to seven Mn and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Sr2Yb5(Cu3O7)5 by Materials Project

Ba8Sr2Yb5(Cu3O7)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.95 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.94 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. There are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.44 Å. In the second Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. In the third Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. In the fourth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.44 Å. In the fifth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. There are fifteen inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.38 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.36 Å. In the eighth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the ninth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the tenth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.32 Å. In the eleventh Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the twelfth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the thirteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the fourteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fifteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.93 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeCoGe by Materials Project

VFeCoGe is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Ge atoms. All V–Fe bond lengths are 2.49 Å. All V–Co bond lengths are 2.49 Å. All V–Ge bond lengths are 2.88 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.49 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ge atoms. All Co–Ge bond lengths are 2.49 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent V, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZrO4 by Materials Project

HfZrO4 is Fluorite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.18–2.23 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4AlSi3 by Materials Project

Er4AlSi3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent Si atoms. All Er–Al bond lengths are 3.08 Å. All Er–Si bond lengths are 2.99 Å. In the second Er site, Er is bonded in a body-centered cubic geometry to eight Si atoms. There are four shorter (3.03 Å) and four longer (3.07 Å) Er–Si bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Er atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Er atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr3Np2 by Materials Project

Ba3Sr3Np2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.97 Å. All Ba–Np bond lengths are 3.97 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.97 Å. All Ba–Np bond lengths are 3.97 Å. In the third Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.96 Å. All Ba–Np bond lengths are 3.96 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to six Ba and two equivalent Sr atoms. Both Sr–Sr bond lengths are 3.96 Å. In the second Sr site, Sr is bonded to four equivalent Sr and four equivalent Np atoms to form distorted edge-sharing SrSr4Np4 tetrahedra. All Sr–Np bond lengths are 3.96 Å. Np is bonded in a body-centered cubic geometry to six Ba and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Hg3Au by Materials Project

Mn4AuHg3 is beta-prime cadmium gold-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to two equivalent Au and six Hg atoms. Both Mn–Au bond lengths are 2.81 Å. There are four shorter (2.86 Å) and two longer (2.93 Å) Mn–Hg bond lengths. In the second Mn site, Mn is bonded in a 8-coordinate geometry to two equivalent Au and six Hg atoms. Both Mn–Au bond lengths are 2.79 Å. There are four shorter (2.89 Å) and two longer (2.98 Å) Mn–Hg bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Au and four Hg atoms. All Mn–Au bond lengths are 2.87 Å. There are two shorter (2.86 Å) and two longer (2.90 Å) Mn–Hg bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Hg atoms. There are six shorter (2.87 Å) and two longer (2.90 Å) Mn–Hg bond lengths. Au is bonded in a 8-coordinate geometry to eight Mn and two equivalent Hg atoms. Both Au–Hg bond lengths are 3.07 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Hg site, Hg is bonded in a 10-coordinate geometry to eight Mn and two equivalent Au atoms. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Br3Cl by Materials Project

Tl4Br3Cl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.50 Å. All Tl–Cl bond lengths are 3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.48 Å) and four longer (3.49 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlCuPd by Materials Project

MnPdCuAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms. All Mn–Pd bond lengths are 2.63 Å. All Mn–Cu bond lengths are 2.63 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Pd–Al bond lengths are 2.63 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Cu–Al bond lengths are 2.63 Å. Al is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg63Si32Bi by Materials Project

Mg63Si32Bi crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si and one Bi atom. There are two shorter (2.72 Å) and two longer (2.83 Å) Mg–Si bond lengths. The Mg–Bi bond length is 3.25 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.75 Å. In the seventh Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.75 Å. In the ninth Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the tenth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to seven Mg and one Bi atom. The Si–Bi bond length is 2.84 Å. Bi is bonded in a distorted q6 geometry to six equivalent Mg and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTi4(NiSn)5 by Materials Project

ScTi4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.02 Å) and three longer (3.06 Å) Sc–Sn bond lengths. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (3.01 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.96 Å) and three longer (3.00 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.98 Å) and three longer (2.99 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.60 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (2.98 Å) Ti–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Ti, and four Sn atoms. There are one shorter (2.55 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. All Ni–Sn bond lengths are 2.58 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.57 Å) and three longer (2.58 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.75 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeCoAs by Materials Project

VFeCoAs is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent As atoms. All V–Fe bond lengths are 2.50 Å. All V–Co bond lengths are 2.50 Å. All V–As bond lengths are 2.89 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent As atoms. All Fe–As bond lengths are 2.50 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent As atoms. All Co–As bond lengths are 2.50 Å. As is bonded in a distorted body-centered cubic geometry to six equivalent V, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg3O4 by Materials Project

SrMg3O4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.39 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a body-centered cubic geometry to four equivalent Sr2+ and four equivalent Mg2+ atoms. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoSnPd by Materials Project

MnCoPdSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Co, four equivalent Pd, and six equivalent Sn atoms. All Mn–Co bond lengths are 2.70 Å. All Mn–Pd bond lengths are 2.70 Å. All Mn–Sn bond lengths are 3.12 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Co–Sn bond lengths are 2.70 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.70 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Co, and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeCoSi by Materials Project

CoFeVSi is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Si atoms. All V–Fe bond lengths are 2.45 Å. All V–Co bond lengths are 2.45 Å. All V–Si bond lengths are 2.83 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Si atoms. All Fe–Si bond lengths are 2.45 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Si atoms. All Co–Si bond lengths are 2.45 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent V, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.65 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the eighth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the ninth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VGaFeCo by Materials Project

VFeCoGa is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Ga atoms. All V–Fe bond lengths are 2.48 Å. All V–Co bond lengths are 2.48 Å. All V–Ga bond lengths are 2.87 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.48 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.48 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent V, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Sc(NiSn)5 by Materials Project

ScZr4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.68 Å) and three longer (2.70 Å) Sc–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Sc–Sn bond lengths. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Zr–Ni bond lengths are 2.68 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.66 Å) and three longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the third Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the fifth Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms.

36 MATERIALS SCIENCE↗