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At least 613 records · Page 34
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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↗
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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↗
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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↗
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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↗
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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↗
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Materials Data on Y7Ta3O18 by Materials Project

Y7Ta3O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Y–O bond distances ranging from 2.21–2.54 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Y–O bond distances ranging from 2.21–2.47 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Y–O bond distances ranging from 2.21–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.62 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Y–O bond distances ranging from 2.22–2.55 Å. In the seventh Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.65 Å. In the eighth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.46 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with four YO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four YO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 2.00–2.18 Å. In the fourth Ta5+ site, Ta5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.01–2.40 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form OY3Ta tetrahedra that share corners with ten OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded to two Y3+ and two Ta5+ atoms to form distorted OY2Ta2 tetrahedra that share corners with seven OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY4 tetrahedra and edges with four OY3Ta tetrahedra. In the seventeenth O2- site, O2- is bonded to one Y3+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing OYTa3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TbCeO4 by Materials Project

TbCeO4 is Fluorite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.42 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.38 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are five shorter (2.35 Å) and three longer (2.36 Å) Ce–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on MnV2Ga2Co3 by Materials Project

V2MnCo3Ga2 is Tungsten-derived structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to two equivalent Mn and six equivalent Co atoms. Both V–Mn bond lengths are 2.49 Å. All V–Co bond lengths are 2.49 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.49 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 2.49 Å. Ga is bonded in a distorted body-centered cubic geometry to two equivalent Mn and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeCoSb by Materials Project

CoFeVSb 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 and four equivalent Co atoms. All V–Fe bond lengths are 2.60 Å. All V–Co bond lengths are 2.60 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.60 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Co–Sb bond lengths are 2.60 Å. Sb 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 Ca4Cd3Au by Materials Project

Ca4AuCd3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms. All Ca–Au bond lengths are 3.24 Å. All Ca–Cd bond lengths are 3.34 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight Cd atoms. There are four shorter (3.29 Å) and four longer (3.30 Å) Ca–Cd bond lengths. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a body-centered cubic geometry to eight Ca atoms. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoCuSn by Materials Project

CoCuMnSn 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 Cu, and six equivalent Sn atoms. All Mn–Co bond lengths are 2.63 Å. All Mn–Cu bond lengths are 2.63 Å. All Mn–Sn bond lengths are 3.04 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 2.63 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Co, and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MnAlFeCo by Materials Project

MnFeCoAl 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 Fe and four equivalent Co atoms. All Mn–Fe bond lengths are 2.46 Å. All Mn–Co bond lengths are 2.46 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Fe–Al bond lengths are 2.46 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Co–Al bond lengths are 2.46 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeInCuAg by Materials Project

CeAgCuIn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Ag, four equivalent Cu, and six equivalent In atoms. All Ce–Ag bond lengths are 3.01 Å. All Ce–Cu bond lengths are 3.01 Å. All Ce–In bond lengths are 3.48 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Ag–In bond lengths are 3.01 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Cu–In bond lengths are 3.01 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Ce, four equivalent Ag, and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiCl4 by Materials Project

Cs3LiCl4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Cs–Cl bond lengths are 3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–Cl bond lengths. Li1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.32 Å) and four longer (3.34 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to six Cs1+ and two equivalent Li1+ atoms.

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