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DOE OSTI2020

Materials Data on MnGaNi2 by Materials Project

Ni2MnGa is alpha iridium vanadium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Mn–Ni bond lengths. There are one shorter (2.70 Å) and two longer (2.76 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.48–2.51 Å. There are a spread of Mn–Ga bond distances ranging from 2.78–2.95 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and two equivalent Ga atoms. All Mn–Ni bond lengths are 2.49 Å. Both Mn–Ga bond lengths are 2.76 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are two shorter (2.48 Å) and two longer (2.51 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.51 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Mn and eight Ni atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the third Ga site, Ga is bonded to four Mn and eight Ni atoms to form a mixture of distorted corner and edge-sharing GaMn4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2U3O10 by Materials Project

U3Ce2O10 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the second U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.36 Å. In the third U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form OCe2U2 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OCe2U2 tetrahedra. In the second O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form OCe2U2 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OCe2U2 tetrahedra. In the third O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the eighth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the ninth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the tenth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Y3U2O10 by Materials Project

U2Y3O10 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.41 Å. In the second U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.41 Å. There are three inequivalent Y3+ sites. In the first 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 2.34–2.38 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.37 Å) and two longer (2.38 Å) Y–O bond lengths. In the third 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 2.34–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the second O2- site, O2- is bonded to one U+5.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the third O2- site, O2- is bonded to one U+5.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the fourth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the fifth O2- site, O2- is bonded to one U+5.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the sixth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the eighth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the ninth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Th10N9F13 by Materials Project

Th10N9F13 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are six inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. All Th–F bond lengths are 2.68 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.63 Å) and two longer (2.71 Å) Th–F bond lengths. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with two equivalent FTh4F2 tetrahedra, corners with four equivalent NTh4 tetrahedra, an edgeedge with one FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with four equivalent NTh4 tetrahedra, corners with four equivalent FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the fourth N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to four Th4+ and four F1- atoms. All N–F bond lengths are 2.53 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ and two equivalent F1- atoms. Both F–F bond lengths are 2.55 Å. In the second F1- site, F1- is bonded to four Th4+ and two equivalent F1- atoms to form distorted FTh4F2 tetrahedra that share corners with six NTh4 tetrahedra, corners with six FTh4F2 tetrahedra, an edgeedge with one NTh4 tetrahedra, edges with two equivalent FTh4F2 tetrahedra, and a faceface with one FTh4F4 tetrahedra. Both F–F bond lengths are 2.47 Å. In the third F1- site, F1- is bonded to four Th4+ and four F1- atoms to form FTh4F4 tetrahedra that share corners with eight equivalent FTh4F2 tetrahedra, edges with four equivalent FTh4F4 tetrahedra, and faces with two equivalent FTh4F2 tetrahedra. All F–F bond lengths are 2.53 Å. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. There are two shorter (2.47 Å) and two longer (2.55 Å) F–F bond lengths. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgSnAu by Materials Project

LiMgAuSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Li–Mg bond lengths are 2.91 Å. All Li–Sn bond lengths are 2.91 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Mg–Au bond lengths are 2.91 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Au–Sn bond lengths are 2.91 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU8O18 by Materials Project

U8ThO18 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.37 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the seventh O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OThU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ZrF8 by Materials Project

Na3ZrF8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.42 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. In the third Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. F is bonded to three Na and one Zr atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6O11 by Materials Project

Pr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.57 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.60 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.61 Å. In the fourth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.71 Å. In the fifth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. In the sixth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.48 Å. In the seventh Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, a cornercorner with one PrO6 octahedra, edges with two PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.55 Å. In the eighth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.40–2.49 Å. In the ninth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.51 Å. In the tenth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.54 Å. In the eleventh Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.53 Å. In the twelfth Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.36–2.40 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Np by Materials Project

Mg3Np is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six Np atoms. All Mg–Mg bond lengths are 3.17 Å. There are two shorter (3.66 Å) and four longer (3.67 Å) Mg–Np bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four Mg and four Np atoms. Both Mg–Mg bond lengths are 3.17 Å. All Mg–Np bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six Np atoms. There are two shorter (3.66 Å) and four longer (3.67 Å) Mg–Np bond lengths. There are two inequivalent Np sites. In the first Np site, Np is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. In the second Np site, Np is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeCoSb by Materials Project

CoFeTiSb is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Sb atoms. All Ti–Fe bond lengths are 2.63 Å. All Ti–Co bond lengths are 2.63 Å. All Ti–Sb bond lengths are 3.04 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.63 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Co–Sb bond lengths are 2.63 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ti, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeCoAs by Materials Project

CoFeTiAs is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Ti–Fe bond lengths are 2.53 Å. All Ti–Co bond lengths are 2.53 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent As atoms. All Fe–As bond lengths are 2.53 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent As atoms. All Co–As bond lengths are 2.53 Å. As 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 Ti2MnAl by Materials Project

Ti2MnAl is Heusler-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ti–Ti bond lengths are 2.71 Å. All Ti–Al bond lengths are 2.71 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti, four equivalent Mn, and six equivalent Al atoms. All Ti–Mn bond lengths are 2.71 Å. All Ti–Al bond lengths are 3.12 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Mn–Al bond lengths are 2.71 Å. Al is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGaFeCo by Materials Project

MnFeCoGa 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 Fe, four equivalent Co, and six equivalent Ga atoms. All Mn–Fe bond lengths are 2.48 Å. All Mn–Co bond lengths are 2.48 Å. All Mn–Ga bond lengths are 2.86 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn 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 Mn 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 Mn, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlVFeCo by Materials Project

VFeCoAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All V–Fe bond lengths are 2.48 Å. All V–Co bond lengths are 2.48 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Al atoms. All Fe–Al bond lengths are 2.48 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Al atoms. All Co–Al bond lengths are 2.48 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCoGe by Materials Project

CoFeMnGe 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 Fe, four equivalent Co, and six equivalent Ge atoms. All Mn–Fe bond lengths are 2.48 Å. All Mn–Co bond lengths are 2.48 Å. All Mn–Ge bond lengths are 2.86 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.48 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ge atoms. All Co–Ge bond lengths are 2.48 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeCoGe by Materials Project

CoFeTiGe is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Ge atoms. All Ti–Fe bond lengths are 2.52 Å. All Ti–Co bond lengths are 2.52 Å. All Ti–Ge bond lengths are 2.91 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.52 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Ge atoms. All Co–Ge bond lengths are 2.52 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Ti, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Zr5O16 by Materials Project

Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. 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 2.28–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.59 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.62 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.30 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the second O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Zr3O16 by Materials Project

Ce5Zr3O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three 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 2.30–2.43 Å. In the second 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 2.32–2.46 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.46 Å) Ce–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ce4+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra.

36 MATERIALS SCIENCE↗