Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cubic”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Mn5Al2V by Materials Project

VMn5Al2 is Heusler-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight Mn atoms. There are six shorter (2.51 Å) and two longer (2.52 Å) V–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four equivalent Al atoms. All Mn–Mn bond lengths are 2.50 Å. There are a spread of Mn–Al bond distances ranging from 2.48–2.51 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Al atoms. The Mn–Mn bond length is 2.49 Å. There are three shorter (2.51 Å) and one longer (2.53 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Mn and six equivalent Al atoms. There are two shorter (2.88 Å) and four longer (2.89 Å) Mn–Al bond lengths. Al is bonded in a distorted body-centered cubic geometry to eleven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoSnRh by Materials Project

MnRhCoSn 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 Rh, four equivalent Co, and six equivalent Sn atoms. All Mn–Rh bond lengths are 2.67 Å. All Mn–Co bond lengths are 2.67 Å. All Mn–Sn bond lengths are 3.08 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mn, six equivalent Co, and four equivalent Sn atoms. All Rh–Co bond lengths are 3.08 Å. All Rh–Sn bond lengths are 2.67 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn, six equivalent Rh, and four equivalent Sn atoms. All Co–Sn bond lengths are 2.67 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Rh, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga4Ni9 by Materials Project

Mn3Ni9Ga4 is Tungsten-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and two equivalent Ga atoms. All Mn–Ni bond lengths are 2.50 Å. Both Mn–Ga bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to three equivalent Mn, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.48 Å. There are three shorter (2.49 Å) and one longer (2.51 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.88 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Ni atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5(FeSb)4 by Materials Project

Ti5(FeSb)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.74 Å) Ti–Fe bond lengths. There are three shorter (2.81 Å) and one longer (2.85 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.78 Å) Ti–Fe bond lengths. There are one shorter (2.63 Å) and three longer (2.70 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are three shorter (2.67 Å) and one longer (2.74 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are three shorter (2.72 Å) and one longer (2.79 Å) Ti–Fe bond lengths. There are three shorter (2.70 Å) and one longer (2.71 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.61 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are one shorter (2.78 Å) and three longer (2.84 Å) Ti–Sb bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Fe site, Fe is bonded in a 11-coordinate geometry to five Ti and six Sb atoms. There are three shorter (2.96 Å) and three longer (3.26 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.06 Å) and three longer (3.18 Å) Fe–Sb bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.04 Å) and three longer (3.15 Å) Fe–Sb bond lengths. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five Ti and three equivalent Fe atoms. In the second Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb is bonded in a 10-coordinate geometry to seven Ti and three equivalent Fe atoms. In the fourth Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoNiSn by Materials Project

NiCoMnSn 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 Ni, and six equivalent Sn atoms. All Mn–Co bond lengths are 2.61 Å. All Mn–Ni bond lengths are 2.61 Å. All Mn–Sn bond lengths are 3.01 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 2.61 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Co, and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Hg3Au by Materials Project

Mn4AuHg3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Hg atoms. All Mn–Au bond lengths are 2.80 Å. All Mn–Hg bond lengths are 2.91 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Hg atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Mn–Hg bond lengths. Au is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. There are two 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 body-centered cubic geometry to eight equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe2Co by Materials Project

Fe2CoGa is Heusler-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe, six equivalent Co, and four equivalent Ga atoms. All Fe–Fe bond lengths are 2.47 Å. All Fe–Co bond lengths are 2.86 Å. All Fe–Ga bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Fe–Co bond lengths are 2.47 Å. Co is bonded in a distorted body-centered cubic geometry to ten Fe and four equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni3Pt by Materials Project

PtNi3Al4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ni atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Sn6Pt5 by Materials Project

Mg4Pt5Sn6 is half-Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Pt and six Sn atoms. There are three shorter (2.77 Å) and one longer (2.82 Å) Mg–Pt bond lengths. There are three shorter (3.15 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are one shorter (2.75 Å) and three longer (2.77 Å) Mg–Pt bond lengths. There are three shorter (3.18 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.78 Å) Mg–Pt bond lengths. There are three shorter (3.20 Å) and three longer (3.21 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to four Pt and six Sn atoms to form distorted MgSn6Pt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra, corners with three equivalent SnPt4 tetrahedra, and faces with nine MgSn6Pt4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.78 Å) Mg–Pt bond lengths. All Mg–Sn bond lengths are 3.16 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to three equivalent Mg and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.78 Å. In the third Pt site, Pt is bonded in a body-centered cubic geometry to one Mg and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.87 Å. In the fourth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.70 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the fifth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.77 Å) Pt–Sn bond lengths. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the sixth Sn site, Sn is bonded to four Pt atoms to form SnPt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra and corners with six equivalent SnPt4 tetrahedra.

36 MATERIALS SCIENCE↗