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DOE OSTI2020

Materials Data on Y3Tm by Materials Project

TmY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Y atoms to form TmY12 cuboctahedra that share corners with six equivalent TmY12 cuboctahedra, corners with twelve equivalent YY8Tm4 cuboctahedra, edges with eighteen equivalent YY8Tm4 cuboctahedra, faces with eight equivalent TmY12 cuboctahedra, and faces with twelve equivalent YY8Tm4 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.62 Å) Tm–Y bond lengths. Y is bonded to four equivalent Tm and eight equivalent Y atoms to form YY8Tm4 cuboctahedra that share corners with four equivalent TmY12 cuboctahedra, corners with fourteen equivalent YY8Tm4 cuboctahedra, edges with six equivalent TmY12 cuboctahedra, edges with twelve equivalent YY8Tm4 cuboctahedra, faces with four equivalent TmY12 cuboctahedra, and faces with sixteen equivalent YY8Tm4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.55–3.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Th by Materials Project

ThY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Y atoms to form ThY12 cuboctahedra that share corners with six equivalent ThY12 cuboctahedra, corners with twelve equivalent YY8Th4 cuboctahedra, edges with eighteen equivalent YY8Th4 cuboctahedra, faces with eight equivalent ThY12 cuboctahedra, and faces with twelve equivalent YY8Th4 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.62 Å) Th–Y bond lengths. Y is bonded to four equivalent Th and eight equivalent Y atoms to form YY8Th4 cuboctahedra that share corners with four equivalent ThY12 cuboctahedra, corners with fourteen equivalent YY8Th4 cuboctahedra, edges with six equivalent ThY12 cuboctahedra, edges with twelve equivalent YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with sixteen equivalent YY8Th4 cuboctahedra. There are six shorter (3.59 Å) and two longer (3.65 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Sn by Materials Project

Y3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, corners with fourteen equivalent YY8Sn4 cuboctahedra, edges with six equivalent SnY12 cuboctahedra, edges with twelve equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with sixteen equivalent YY8Sn4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.35–3.53 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Y–Sn bond lengths. Sn is bonded to twelve equivalent Y atoms to form SnY12 cuboctahedra that share corners with six equivalent SnY12 cuboctahedra, corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eighteen equivalent YY8Sn4 cuboctahedra, faces with eight equivalent SnY12 cuboctahedra, and faces with twelve equivalent YY8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CeY3 by Materials Project

CeY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Y atoms to form CeY12 cuboctahedra that share corners with twelve equivalent CeY12 cuboctahedra, edges with twenty-four equivalent YCe4Y8 cuboctahedra, faces with six equivalent CeY12 cuboctahedra, and faces with twelve equivalent YCe4Y8 cuboctahedra. All Ce–Y bond lengths are 3.58 Å. Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eight equivalent CeY12 cuboctahedra, edges with sixteen equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with fourteen equivalent YCe4Y8 cuboctahedra. All Y–Y bond lengths are 3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY by Materials Project

CsY is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Y atoms to form CsCs6Y6 cuboctahedra that share corners with eighteen equivalent CsCs6Y6 cuboctahedra, edges with six equivalent CsCs6Y6 cuboctahedra, edges with twelve equivalent YCs6Y6 cuboctahedra, faces with eight equivalent CsCs6Y6 cuboctahedra, and faces with twelve equivalent YCs6Y6 cuboctahedra. All Cs–Cs bond lengths are 3.84 Å. All Cs–Y bond lengths are 4.36 Å. Y is bonded to six equivalent Cs and six equivalent Y atoms to form YCs6Y6 cuboctahedra that share corners with eighteen equivalent YCs6Y6 cuboctahedra, edges with six equivalent YCs6Y6 cuboctahedra, edges with twelve equivalent CsCs6Y6 cuboctahedra, faces with eight equivalent YCs6Y6 cuboctahedra, and faces with twelve equivalent CsCs6Y6 cuboctahedra. All Y–Y bond lengths are 3.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY3 by Materials Project

CeY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Y atoms to form CeY12 cuboctahedra that share corners with six equivalent CeY12 cuboctahedra, corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eighteen equivalent YCe4Y8 cuboctahedra, faces with eight equivalent CeY12 cuboctahedra, and faces with twelve equivalent YCe4Y8 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.60 Å) Ce–Y bond lengths. Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with four equivalent CeY12 cuboctahedra, corners with fourteen equivalent YCe4Y8 cuboctahedra, edges with six equivalent CeY12 cuboctahedra, edges with twelve equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with sixteen equivalent YCe4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.53–3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4AlSiNO8 by Materials Project

Y4SiAlO8N crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.28–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.83 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent SiNO3 tetrahedra and corners with three equivalent AlNO3 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.80 Å. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. The Si–N bond length is 1.68 Å. There is one shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. N3- is bonded in a 4-coordinate geometry to two Y3+, one Al3+, and one Si4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form distorted corner-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY3Al tetrahedra and edges with two OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY3Al tetrahedra and edges with two OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYF4 by Materials Project

KYF4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.05 Å. In the second K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.57–3.08 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.15 Å. In the fourth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.05 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–2.93 Å. In the sixth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.64–3.11 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.32 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.22–2.30 Å. In the third Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with five KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the fourth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. In the fifth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.32 Å. In the sixth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with five YF7 pentagonal bipyramids, edges with four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of edge and corner-sharing FK3Y tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of edge and corner-sharing FK3Y tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra.

36 MATERIALS SCIENCE↗
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↗