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Materials Data on LaYNi10 by Materials Project

LaYNi10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.85–3.19 Å. Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.16 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one La, two equivalent Y, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.84 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent La, one Y, and eight Ni atoms. There are four shorter (2.43 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiLa2Y2Ni8 cuboctahedra, edges with ten NiLa2Y2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the fourth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with sixteen NiLa2Y2Ni8 cuboctahedra, edges with ten NiLa2Y2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the fifth Ni site, Ni is bonded to two equivalent La, two equivalent Y, and eight Ni atoms to form NiLa2Y2Ni8 cuboctahedra that share corners with sixteen NiY4Ni8 cuboctahedra, edges with ten NiLa2Y2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZnSn2 by Materials Project

YZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded to four equivalent Zn and eight Sn atoms to form a mixture of corner, edge, and face-sharing YZn4Sn8 cuboctahedra. All Y–Zn bond lengths are 3.31 Å. There are four shorter (3.16 Å) and four longer (3.30 Å) Y–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Y, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.09 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3YSi3O10 by Materials Project

K3YSi3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.68–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.29 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.36 Å) Y–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four K, one Y, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Y, and one Si atom. In the third O site, O is bonded in a single-bond geometry to four K and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Y, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Y, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSc by Materials Project

YSc crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Y and six equivalent Sc atoms to form YY6Sc6 cuboctahedra that share corners with eighteen equivalent YY6Sc6 cuboctahedra, edges with six equivalent YY6Sc6 cuboctahedra, edges with twelve equivalent ScY6Sc6 cuboctahedra, faces with eight equivalent YY6Sc6 cuboctahedra, and faces with twelve equivalent ScY6Sc6 cuboctahedra. All Y–Y bond lengths are 3.48 Å. All Y–Sc bond lengths are 3.40 Å. Sc is bonded to six equivalent Y and six equivalent Sc atoms to form ScY6Sc6 cuboctahedra that share corners with eighteen equivalent ScY6Sc6 cuboctahedra, edges with six equivalent ScY6Sc6 cuboctahedra, edges with twelve equivalent YY6Sc6 cuboctahedra, faces with eight equivalent ScY6Sc6 cuboctahedra, and faces with twelve equivalent YY6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co17H3 by Materials Project

Y2Co17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a distorted trigonal planar geometry to four Co and three equivalent H atoms. There are one shorter (2.99 Å) and three longer (3.23 Å) Y–Co bond lengths. All Y–H bond lengths are 2.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and ten Co atoms to form distorted CoY2Co10 cuboctahedra that share corners with four equivalent CoY2Co10 cuboctahedra, corners with two equivalent HY2Co4 octahedra, faces with four equivalent CoY2Co10 cuboctahedra, and faces with four equivalent HY2Co4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–Co bond distances ranging from 2.37–2.57 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.65 Å. The Co–H bond length is 1.81 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–Co bond length is 2.60 Å. The Co–H bond length is 1.83 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.32 Å. H is bonded to two equivalent Y and four Co atoms to form HY2Co4 octahedra that share corners with two equivalent CoY2Co10 cuboctahedra, corners with four equivalent HY2Co4 octahedra, and faces with four equivalent CoY2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdY3 by Materials Project

NdY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Y atoms to form NdY12 cuboctahedra that share corners with six equivalent NdY12 cuboctahedra, corners with twelve equivalent YNd4Y8 cuboctahedra, edges with eighteen equivalent YNd4Y8 cuboctahedra, faces with eight equivalent NdY12 cuboctahedra, and faces with twelve equivalent YNd4Y8 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.66 Å) Nd–Y bond lengths. Y is bonded to four equivalent Nd and eight equivalent Y atoms to form YNd4Y8 cuboctahedra that share corners with four equivalent NdY12 cuboctahedra, corners with fourteen equivalent YNd4Y8 cuboctahedra, edges with six equivalent NdY12 cuboctahedra, edges with twelve equivalent YNd4Y8 cuboctahedra, faces with four equivalent NdY12 cuboctahedra, and faces with sixteen equivalent YNd4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.59–3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Er by Materials Project

ErY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Y atoms to form ErY12 cuboctahedra that share corners with six equivalent ErY12 cuboctahedra, corners with twelve equivalent YY8Er4 cuboctahedra, edges with eighteen equivalent YY8Er4 cuboctahedra, faces with eight equivalent ErY12 cuboctahedra, and faces with twelve equivalent YY8Er4 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.63 Å) Er–Y bond lengths. Y is bonded to four equivalent Er and eight equivalent Y atoms to form YY8Er4 cuboctahedra that share corners with four equivalent ErY12 cuboctahedra, corners with fourteen equivalent YY8Er4 cuboctahedra, edges with six equivalent ErY12 cuboctahedra, edges with twelve equivalent YY8Er4 cuboctahedra, faces with four equivalent ErY12 cuboctahedra, and faces with sixteen equivalent YY8Er4 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 Nd3Y by Materials Project

Nd3Y is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form NdNd12 cuboctahedra that share corners with six equivalent NdNd12 cuboctahedra, corners with six equivalent YNd6Y6 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.68 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to nine Nd and three equivalent Y atoms to form NdNd9Y3 cuboctahedra that share corners with eighteen equivalent NdNd9Y3 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with twelve NdNd12 cuboctahedra, faces with six equivalent YNd6Y6 cuboctahedra, and faces with fourteen NdNd12 cuboctahedra. All Nd–Nd bond lengths are 3.65 Å. All Nd–Y bond lengths are 3.61 Å. Y is bonded to six equivalent Nd and six equivalent Y atoms to form YNd6Y6 cuboctahedra that share corners with six equivalent NdNd12 cuboctahedra, corners with six equivalent YNd6Y6 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, faces with six equivalent YNd6Y6 cuboctahedra, and faces with twelve equivalent NdNd9Y3 cuboctahedra. All Y–Y bond lengths are 3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi2Ni by Materials Project

YNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Y–Ni bond lengths are 3.05 Å. There are a spread of Y–Si bond distances ranging from 3.01–3.13 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Y and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCoSi2 by Materials Project

YCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Y–Co bond lengths are 3.09 Å. There are a spread of Y–Si bond distances ranging from 3.03–3.12 Å. Co is bonded in a 9-coordinate geometry to four equivalent Y and five Si atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with seven equivalent YY6Mg6 cuboctahedra, and faces with thirteen equivalent MgY3Mg9 cuboctahedra. There are three shorter (3.26 Å) and six longer (3.33 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.45 Å. Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen equivalent MgY3Mg9 cuboctahedra. All Y–Y bond lengths are 3.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Cu15P16 by Materials Project

Y6Cu15P16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.90–3.07 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.89–3.08 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.88–3.09 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.88–3.06 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to eight P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.90–3.14 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to eight P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.90–3.13 Å. There are fifteen inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.39–2.68 Å. In the second Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.39–2.72 Å. In the third Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.39–2.73 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.39–2.68 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P+2.06- atoms. There are one shorter (2.42 Å) and two longer (2.45 Å) Cu–P bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P+2.06- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Cu–P bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three P+2.06- atoms. There are one shorter (2.37 Å) and two longer (2.41 Å) Cu–P bond lengths. In the eighth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P+2.06- atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Cu–P bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to seven P+2.06- atoms to form distorted edge-sharing CuP7 hexagonal pyramids. There are a spread of Cu–P bond distances ranging from 2.40–2.65 Å. In the tenth Cu1+ site, Cu1+ is bonded to seven P+2.06- atoms to form distorted edge-sharing CuP7 hexagonal pyramids. There are a spread of Cu–P bond distances ranging from 2.40–2.67 Å. In the eleventh Cu1+ site, Cu1+ is bonded to seven P+2.06- atoms to form distorted edge-sharing CuP7 hexagonal pyramids. There are a spread of Cu–P bond distances ranging from 2.40–2.67 Å. In the twelfth Cu1+ site, Cu1+ is bonded to seven P+2.06- atoms to form distorted edge-sharing CuP7 hexagonal pyramids. There are a spread of Cu–P bond distances ranging from 2.39–2.64 Å. In the thirteenth Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.28–2.81 Å. In the fourteenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two P+2.06- atoms. There are one shorter (2.25 Å) and one longer (2.49 Å) Cu–P bond lengths. In the fifteenth Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three P+2.06- atoms. There are one shorter (2.26 Å) and two longer (2.62 Å) Cu–P bond lengths. There are sixteen inequivalent P+2.06- sites. In the first P+2.06- site, P+2.06- is bonded in a 9-coordinate geometry to three Y3+ and six Cu1+ atoms. In the second P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the third P+2.06- site, P+2.06- is bonded in a 9-coordinate geometry to three Y3+ and six Cu1+ atoms. In the fourth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to three Y3+ and five Cu1+ atoms. In the fifth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the sixth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the seventh P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+, four Cu1+, and one P+2.06- atom. The P–P bond length is 2.75 Å. In the eighth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+, four Cu1+, and two equivalent P+2.06- atoms. Both P–P bond lengths are 2.81 Å. In the ninth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+, four Cu1+, and two equivalent P+2.06- atoms. Both P–P bond lengths are 2.72 Å. In the tenth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+, four Cu1+, and one P+2.06- atom. The P–P bond length is 2.82 Å. In the eleventh P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the twelfth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the thirteenth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to two Y3+, six Cu1+, and six P+2.06- atoms. In the fourteenth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to two Y3+ and six Cu1+ atoms. In the fifteenth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to two Y3+ and six Cu1+ atoms. In the sixteenth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to two Y3+ and six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9Al5S21 by Materials Project

Y9Al5S21 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 a cornercorner with one AlS6 octahedra, corners with three YS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, edges with two YS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Y–S bond distances ranging from 2.76–2.92 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 2.74–2.99 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 AlS6 octahedra, corners with three YS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, an edgeedge with one YS7 pentagonal bipyramid, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Y–S bond distances ranging from 2.77–2.95 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 2.73–3.02 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 2.74–2.95 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 AlS6 octahedra, corners with four YS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, an edgeedge with one YS7 pentagonal bipyramid, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Y–S bond distances ranging from 2.76–2.93 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three YS7 pentagonal bipyramids and edges with two YS7 pentagonal bipyramids. There are a spread of Al–S bond distances ranging from 2.23–2.26 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three YS7 pentagonal bipyramids and an edgeedge with one YS7 pentagonal bipyramid. There are a spread of Al–S bond distances ranging from 2.24–2.26 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids, a faceface with one AlS6 octahedra, and faces with three equivalent YS7 pentagonal bipyramids. There are three shorter (2.40 Å) and three longer (2.47 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share edges with three equivalent YS7 pentagonal bipyramids and a faceface with one AlS6 octahedra. There are three shorter (2.31 Å) and three longer (2.60 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids, edges with three equivalent YS7 pentagonal bipyramids, and a faceface with one AlS6 octahedra. There are three shorter (2.31 Å) and three longer (2.62 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids and a faceface with one AlS6 octahedra. There are three shorter (2.40 Å) and three longer (2.47 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al tetrahedra that share corners with three SY3Al2 square pyramids and corners with three SY3Al trigonal pyramids. In the second S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al tetrahedra that share corners with three SY3Al2 square pyramids and corners with three SY3Al trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded to three Y3+ and two Al3+ atoms to form distorted SY3Al2 square pyramids that share corners with three SY3Al tetrahedra, a cornercorner with one SY3Al trigonal pyramid, edges with two equivalent SY3Al trigonal pyramids, and faces with two equivalent SY3Al2 square pyramids. In the eleventh S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share a cornercorner with one SY3Al2 square pyramid, corners with three SY3Al tetrahedra, edges with two equivalent SY3Al2 square pyramids, and edges with two equivalent SY3Al trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Y3+ and two Al3+ atoms to form distorted SY3Al2 square pyramids that share corners with three SY3Al tetrahedra, a cornercorner with one SY3Al trigonal pyramid, edges with two equivalent SY3Al trigonal pyramids, and faces with two equivalent SY3Al2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share a cornercorner with one SY3Al2 square pyramid, corners with three SY3Al tetrahedra, edges with two equivalent SY3Al2 square pyramids, and edges with two equivalent SY3Al trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYMg14O16 by Materials Project

CaMg14YO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.21–2.32 Å. There are nine 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 CaO6 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 2.06–2.22 Å. In the second 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 a spread of Mg–O bond distances ranging from 2.10–2.21 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 CaO6 octahedra, edges with two equivalent YO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.28 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent YO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.28 Å. In the fifth 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.19–2.22 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 CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the seventh 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 0–5°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the ninth 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 CaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 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 2.19–2.28 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third 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 OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O site, O is bonded to two equivalent Ca and four Mg atoms to form OCa2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 OCa2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 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 one Ca, four Mg, and one Y atom to form OCaYMg4 octahedra that share corners with six OCaYMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to one Ca, four Mg, and one Y atom to form OCaYMg4 octahedra that share corners with six OCaYMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.28 Å. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaYMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaYMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.10 Å) and two longer (2.21 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to four equivalent Mg and seven equivalent Y atoms. There are two shorter (3.35 Å) and two longer (3.46 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.31–3.42 Å. Y is bonded to seven equivalent Mg and five equivalent Y atoms to form a mixture of distorted edge, face, and corner-sharing YY5Mg7 cuboctahedra. There are two shorter (3.46 Å) and three longer (3.53 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyY3 by Materials Project

DyY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Y atoms to form DyY12 cuboctahedra that share corners with six equivalent DyY12 cuboctahedra, corners with twelve equivalent YDy4Y8 cuboctahedra, edges with eighteen equivalent YDy4Y8 cuboctahedra, faces with eight equivalent DyY12 cuboctahedra, and faces with twelve equivalent YDy4Y8 cuboctahedra. There are six shorter (3.56 Å) and six longer (3.63 Å) Dy–Y bond lengths. Y is bonded to four equivalent Dy and eight equivalent Y atoms to form YDy4Y8 cuboctahedra that share corners with four equivalent DyY12 cuboctahedra, corners with fourteen equivalent YDy4Y8 cuboctahedra, edges with six equivalent DyY12 cuboctahedra, edges with twelve equivalent YDy4Y8 cuboctahedra, faces with four equivalent DyY12 cuboctahedra, and faces with sixteen equivalent YDy4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.57–3.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCO4 by Materials Project

YCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.83 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Y atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Y and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Y by Materials Project

Nd2Y is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to nine equivalent Nd and three equivalent Y atoms to form NdNd9Y3 cuboctahedra that share corners with six equivalent YNd6Y6 cuboctahedra, corners with nine equivalent NdNd9Y3 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with fifteen equivalent NdNd9Y3 cuboctahedra, faces with seven equivalent YNd6Y6 cuboctahedra, and faces with twelve equivalent NdNd9Y3 cuboctahedra. There are six shorter (3.65 Å) and three longer (3.75 Å) Nd–Nd bond lengths. All Nd–Y bond lengths are 3.61 Å. Y is bonded to six equivalent Nd and six equivalent Y atoms to form YNd6Y6 cuboctahedra that share corners with six equivalent YNd6Y6 cuboctahedra, corners with twelve equivalent NdNd9Y3 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with twelve equivalent NdNd9Y3 cuboctahedra, faces with six equivalent YNd6Y6 cuboctahedra, and faces with fourteen equivalent NdNd9Y3 cuboctahedra. All Y–Y bond lengths are 3.65 Å.

36 MATERIALS SCIENCE↗