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DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Magnesium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YY9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.34 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with six equivalent YY9Mg3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with seven equivalent YY9Mg3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. All Mg–Y bond lengths are 3.43 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YY9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.27 Å) and six longer (3.34 Å) Mg–Mg bond lengths. Y is bonded to three equivalent Mg and nine equivalent Y atoms to form YY9Mg3 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent MgY3Mg9 cuboctahedra, edges with twelve equivalent YY9Mg3 cuboctahedra, faces with eight MgMg12 cuboctahedra, and faces with twelve equivalent YY9Mg3 cuboctahedra. There are six shorter (3.34 Å) and three longer (3.54 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Bi by Materials Project

Y3Bi is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Bi atoms to form distorted YY8Bi4 cuboctahedra that share corners with twelve equivalent YY8Bi4 cuboctahedra, edges with eight equivalent BiY12 cuboctahedra, edges with sixteen equivalent YY8Bi4 cuboctahedra, faces with four equivalent BiY12 cuboctahedra, and faces with fourteen equivalent YY8Bi4 cuboctahedra. All Y–Y bond lengths are 3.46 Å. All Y–Bi bond lengths are 3.46 Å. Bi is bonded to twelve equivalent Y atoms to form BiY12 cuboctahedra that share corners with twelve equivalent BiY12 cuboctahedra, edges with twenty-four equivalent YY8Bi4 cuboctahedra, faces with six equivalent BiY12 cuboctahedra, and faces with twelve equivalent YY8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Si7Ni16 by Materials Project

Y6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.82 Å) and four longer (2.90 Å) Y–Ni bond lengths. All Y–Si bond lengths are 2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y, six Ni, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. All Ni–Si bond lengths are 2.40 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.83 Å. There are one shorter (2.45 Å) and three longer (2.57 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Y and eight Ni atoms to form a mixture of corner and face-sharing SiY4Ni8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Mn14Fe9 by Materials Project

Y6Mn14Fe9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Mn and four equivalent Fe atoms. There are four shorter (2.91 Å) and four longer (3.04 Å) Y–Mn bond lengths. All Y–Fe bond lengths are 3.07 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Y, four equivalent Mn, and four equivalent Fe atoms to form distorted MnY4Mn4Fe4 cuboctahedra that share corners with four equivalent MnY4Mn4Fe4 cuboctahedra, corners with eight equivalent FeY3Mn6Fe3 cuboctahedra, faces with eight equivalent MnY4Mn4Fe4 cuboctahedra, and faces with eight equivalent FeY3Mn6Fe3 cuboctahedra. All Mn–Mn bond lengths are 2.64 Å. All Mn–Fe bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to three equivalent Y, six Mn, and four Fe atoms. All Mn–Mn bond lengths are 2.87 Å. There are one shorter (2.49 Å) and three longer (2.61 Å) Mn–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. In the second Fe site, Fe is bonded to three equivalent Y, six Mn, and three equivalent Fe atoms to form distorted FeY3Mn6Fe3 cuboctahedra that share corners with six equivalent MnY4Mn4Fe4 cuboctahedra, corners with six equivalent FeY3Mn6Fe3 cuboctahedra, faces with six equivalent MnY4Mn4Fe4 cuboctahedra, and faces with six equivalent FeY3Mn6Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Fe(SiS7)2 by Materials Project

Y6Fe(SiS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.14 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.14 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.14 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–2.99 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–2.99 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–2.99 Å. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.52–2.54 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14TiO16 by Materials Project

Mg14YTiO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.18 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.08–2.29 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.17–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.07–2.28 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.18–2.28 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 2.16–2.27 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.12 Å) and two longer (2.18 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Ti atoms to form OMg4Ti2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Ti2 octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Y, and one Ti atom to form OYMg4Ti octahedra that share corners with six OYMg4Ti octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O site, O is bonded to four Mg, one Y, and one Ti atom to form OYMg4Ti octahedra that share corners with six OYMg4Ti octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.18 Å) and two longer (2.23 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Ti octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Cr(SiS7)2 by Materials Project

Y6Cr(SiS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.11 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.12 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.11 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.98 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.98 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.98 Å. Cr2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.50–2.53 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.14 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmYCo10 by Materials Project

SmYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.84–3.16 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.14 Å) Y–Co bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Y, and six Co atoms. All Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Y, and six Co atoms. There are four shorter (2.42 Å) and two longer (2.43 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoSm2Y2Co8 cuboctahedra, edges with ten CoSm2Y2Co8 cuboctahedra, and faces with ten CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fourth Co site, Co is bonded to four equivalent Sm and eight Co atoms to form CoSm4Co8 cuboctahedra that share corners with sixteen CoSm2Y2Co8 cuboctahedra, edges with ten CoSm2Y2Co8 cuboctahedra, and faces with ten CoSm4Co8 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to two equivalent Sm, two equivalent Y, and eight Co atoms to form a mixture of edge, face, and corner-sharing CoSm2Y2Co8 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.47 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrY by Materials Project

SrY crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Y atoms to form SrSr6Y6 cuboctahedra that share corners with eighteen equivalent SrSr6Y6 cuboctahedra, edges with six equivalent SrSr6Y6 cuboctahedra, edges with twelve equivalent YSr6Y6 cuboctahedra, faces with eight equivalent SrSr6Y6 cuboctahedra, and faces with twelve equivalent YSr6Y6 cuboctahedra. All Sr–Sr bond lengths are 3.83 Å. All Sr–Y bond lengths are 3.88 Å. Y is bonded to six equivalent Sr and six equivalent Y atoms to form YSr6Y6 cuboctahedra that share corners with eighteen equivalent YSr6Y6 cuboctahedra, edges with six equivalent YSr6Y6 cuboctahedra, edges with twelve equivalent SrSr6Y6 cuboctahedra, faces with eight equivalent YSr6Y6 cuboctahedra, and faces with twelve equivalent SrSr6Y6 cuboctahedra. All Y–Y bond lengths are 3.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YThRe4 by Materials Project

ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Y, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Y bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.17–3.30 Å. Y is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are a spread of Y–Re bond distances ranging from 3.17–3.19 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReY6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the second Re site, Re is bonded to six equivalent Y and six equivalent Re atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReY6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Y, and six Re atoms to form ReY3Th3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReY3Th3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.76 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Lu by Materials Project

LuY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Y atoms to form LuY12 cuboctahedra that share corners with six equivalent LuY12 cuboctahedra, corners with twelve equivalent YY8Lu4 cuboctahedra, edges with eighteen equivalent YY8Lu4 cuboctahedra, faces with eight equivalent LuY12 cuboctahedra, and faces with twelve equivalent YY8Lu4 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.62 Å) Lu–Y bond lengths. Y is bonded to four equivalent Lu and eight equivalent Y atoms to form YY8Lu4 cuboctahedra that share corners with four equivalent LuY12 cuboctahedra, corners with fourteen equivalent YY8Lu4 cuboctahedra, edges with six equivalent LuY12 cuboctahedra, edges with twelve equivalent YY8Lu4 cuboctahedra, faces with four equivalent LuY12 cuboctahedra, and faces with sixteen equivalent YY8Lu4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.53–3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3MnAu5 by Materials Project

Y3MnAu5 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Y–Au bond distances ranging from 2.92–3.27 Å. Mn is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Mn–Au bond distances ranging from 2.70–2.98 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in an octahedral geometry to six equivalent Y atoms. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to six equivalent Y and two equivalent Mn atoms. In the third Au site, Au is bonded in a 4-coordinate geometry to six equivalent Y and one Mn atom. In the fourth Au site, Au is bonded in a 7-coordinate geometry to five equivalent Y and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdYCo4 by Materials Project

GdYCo4 is Cubic Laves-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Y and twelve Co atoms. There are two shorter (3.16 Å) and two longer (3.18 Å) Gd–Y bond lengths. There are a spread of Gd–Co bond distances ranging from 3.02–3.04 Å. Y is bonded in a 12-coordinate geometry to four equivalent Gd and twelve Co atoms. There are a spread of Y–Co bond distances ranging from 3.02–3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Gd, three equivalent Y, and six Co atoms to form a mixture of corner, edge, and face-sharing CoGd3Y3Co6 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Gd, three equivalent Y, and six Co atoms to form a mixture of corner, edge, and face-sharing CoGd3Y3Co6 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.60 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9Ga5S21 by Materials Project

Y9Ga5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, edges with two YS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one GaS6 octahedra. There are a spread of Y–S bond distances ranging from 2.78–2.94 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.02 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with three YS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, an edgeedge with one YS7 pentagonal bipyramid, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Y–S bond distances ranging from 2.75–2.98 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.03 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with four YS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, an edgeedge with one YS7 pentagonal bipyramid, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Y–S bond distances ranging from 2.75–3.00 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three YS7 pentagonal bipyramids and edges with two YS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three YS7 pentagonal bipyramids and an edgeedge with one YS7 pentagonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. In the third Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids and faces with three equivalent YS7 pentagonal bipyramids. All Ga–S bond lengths are 2.49 Å. In the fourth Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.26 Å) and three longer (2.94 Å) Ga–S bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.25 Å) and three longer (2.96 Å) Ga–S bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids. There are three shorter (2.48 Å) and three longer (2.49 Å) Ga–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded to three Y3+ and one Ga3+ atom to form distorted SY3Ga tetrahedra that share corners with three SY3Ga2 square pyramids and corners with three SY3Ga trigonal pyramids. In the eighth S2- site, S2- is bonded to three Y3+ and one Ga3+ atom to form distorted SY3Ga tetrahedra that share corners with three SY3Ga2 square pyramids and corners with three SY3Ga trigonal pyramids. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded to three Y3+ and two Ga3+ atoms to form distorted SY3Ga2 square pyramids that share corners with three SY3Ga tetrahedra, a cornercorner with one SY3Ga trigonal pyramid, edges with two equivalent SY3Ga trigonal pyramids, and faces with two equivalent SY3Ga2 square pyramids. In the eleventh S2- site, S2- is bonded to three Y3+ and one Ga3+ atom to form distorted SY3Ga trigonal pyramids that share a cornercorner with one SY3Ga2 square pyramid, corners with three SY3Ga tetrahedra, edges with two equivalent SY3Ga2 square pyramids, and edges with two equivalent SY3Ga trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Y3+ and two Ga3+ atoms to form distorted SY3Ga2 square pyramids that share corners with three SY3Ga tetrahedra, a cornercorner with one SY3Ga trigonal pyramid, edges with two equivalent SY3Ga trigonal pyramids, and faces with two equivalent SY3Ga2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Y3+ and one Ga3+ atom to form distorted SY3Ga trigonal pyramids that share a cornercorner with one SY3Ga2 square pyramid, corners with three SY3Ga tetrahedra, edges with two equivalent SY3Ga2 square pyramids, and edges with two equivalent SY3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3C4 by Materials Project

Y3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share corners with two equivalent YC6 octahedra, corners with four equivalent YC7 pentagonal bipyramids, and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.62 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share a cornercorner with one YC6 octahedra and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.36–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven C+2.25- atoms to form distorted YC7 pentagonal bipyramids that share a cornercorner with one YC6 octahedra, corners with two equivalent YC7 pentagonal bipyramids, edges with three YC6 octahedra, edges with two equivalent YC7 pentagonal bipyramids, and faces with two equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–C bond distances ranging from 2.50–2.78 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.86 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with nine CY6 octahedra and edges with eight CY5C octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Y bond lengths are 2.36 Å. In the fourth C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Y bond distances ranging from 2.36–2.64 Å. In the fifth C+2.25- site, C+2.25- is bonded to five Y3+ and one C+2.25- atom to form a mixture of corner and edge-sharing CY5C octahedra. The corner-sharing octahedra tilt angles range from 3–85°. The C–C bond length is 1.35 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Y3+ and two equivalent C+2.25- atoms. In the seventh C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Y3+ and one C+2.25- atom. The C–C bond length is 1.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3LiY3P3CO15F2 by Materials Project

Na3LiY3CP3O15F2 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.89 Å. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.54 Å) Li–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. All Y–O bond lengths are 2.32 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–F bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. All Y–O bond lengths are 2.32 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Li1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Li1+, two equivalent Y3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Li1+, two Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Y atoms to form MgY5Mg7 cuboctahedra that share corners with nine equivalent MgY5Mg7 cuboctahedra, corners with nine equivalent YY2Mg10 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen equivalent MgY5Mg7 cuboctahedra, faces with seven equivalent YY2Mg10 cuboctahedra, and faces with thirteen equivalent MgY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.32–3.37 Å. There are a spread of Mg–Y bond distances ranging from 3.26–3.43 Å. Y is bonded to ten equivalent Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with eighteen equivalent MgY5Mg7 cuboctahedra, edges with eight equivalent MgY5Mg7 cuboctahedra, edges with ten equivalent YY2Mg10 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen equivalent MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2YSbO7 by Materials Project

K2YSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.79 Å) and four longer (3.17 Å) K–O bond lengths. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Y–O bond distances ranging from 2.24–2.28 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent YO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms.

36 MATERIALS SCIENCE↗