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DOE OSTI2020

Materials Data on Dy3Y5O12 by Materials Project

Dy3Y5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the third O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODyY3 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y5O12 by Materials Project

Gd3Y5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.39 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.37 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the sixth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.28–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al7Cu2 by Materials Project

Y3Cu2Al7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Y–Cu bond lengths are 3.18 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Y–Al bond distances ranging from 3.19–3.27 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Al atoms. There are three shorter (2.54 Å) and three longer (2.58 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Y, two equivalent Cu, and one Al atom. The Al–Al bond length is 2.76 Å. In the second Al site, Al is bonded to six equivalent Y and six equivalent Al atoms to form edge-sharing AlY6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg5 by Materials Project

Mg5Y crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and three equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.39 Å. There are two shorter (3.29 Å) and one longer (3.71 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and two equivalent Y atoms. There are two shorter (3.03 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to eight Mg and two equivalent Y atoms. Both Mg–Y bond lengths are 3.52 Å. Y is bonded in a 8-coordinate geometry to twelve Mg and two equivalent Y atoms. Both Y–Y bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si3Rh by Materials Project

Y2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve equivalent Si atoms to form YSi12 cuboctahedra that share edges with twelve equivalent YSi8Rh4 cuboctahedra and faces with eight YSi12 cuboctahedra. All Y–Si bond lengths are 3.09 Å. In the second Y site, Y is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing YSi8Rh4 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.17 Å) Y–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.13 Å) Y–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Rh–Si bond lengths are 2.37 Å. Si is bonded in a 1-coordinate geometry to six Y, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY4Se5 by Materials Project

SmY4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–Se bond lengths are 2.95 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with three equivalent YSe6 octahedra, edges with three equivalent SmSe6 octahedra, and edges with nine YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.87 Å) and three longer (2.90 Å) Y–Se bond lengths. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (2.91 Å) Y–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Sm and three equivalent Y atoms to form a mixture of edge and corner-sharing SeSm3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se site, Se is bonded to six Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se site, Se is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Y(CO4)3 by Materials Project

Na3Y(CO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.83 Å. In the third Na site, Na is bonded to five O atoms to form corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. There are three inequivalent C sites. In the first C site, 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. In the second C site, 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. In the third C site, 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 twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Y and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Y, and one C atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to three Na and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one C atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Y, and one O atom. The O–O bond length is 1.35 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Y, and one C atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom. In the ninth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two Na, one Y, and one C atom. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Y, and one O atom. In the twelfth O site, O is bonded in a water-like geometry to one Y and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YIn7Cu5 by Materials Project

YCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Y–Cu bond distances ranging from 3.52–3.66 Å. There are a spread of Y–In bond distances ranging from 3.15–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.72–2.84 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.00 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.77–3.00 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Y, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Y, six Cu, and three In atoms. Both In–In bond lengths are 3.28 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Y, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.11 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.94 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Y, five Cu, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4Rh5 by Materials Project

CeY4Rh5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ce–Rh bond lengths are 2.97 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.96 Å) and four longer (3.02 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.98 Å) and four longer (2.99 Å) Y–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight Y atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3In5 by Materials Project

Y3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.11–3.43 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Y–In bond distances ranging from 3.20–3.54 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Y and six In atoms. There are a spread of In–In bond distances ranging from 3.17–3.30 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Y and four In atoms. There are two shorter (3.04 Å) and one longer (3.25 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Y and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl7Cu5 by Materials Project

YCu5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to ten Cu and ten Al atoms. There are a spread of Y–Cu bond distances ranging from 3.20–3.36 Å. There are a spread of Y–Al bond distances ranging from 2.99–3.20 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, three Cu, and seven Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. There are a spread of Cu–Al bond distances ranging from 2.51–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.81 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Y, six Cu, and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to one Y, five Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.82 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and four Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, five Cu, and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YVFe11 by Materials Project

YFe11V crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one V and nineteen Fe atoms. The Y–V bond length is 3.18 Å. There are a spread of Y–Fe bond distances ranging from 3.01–3.23 Å. V is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.27–2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, one V, and nine Fe atoms to form distorted FeY2VFe9 cuboctahedra that share corners with twelve FeY2VFe9 cuboctahedra, edges with five FeY2Fe10 cuboctahedra, and faces with eight FeY2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight equivalent FeY2VFe9 cuboctahedra, edges with six FeY2Fe10 cuboctahedra, and faces with eight equivalent FeY2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent V, and eight Fe atoms. There are two shorter (2.60 Å) and two longer (2.71 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one V, and nine Fe atoms. All Fe–Fe bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, one V, and twelve Fe atoms. All Fe–Fe bond lengths are 2.87 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent V, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Y2Si4C3O23 by Materials Project

(Ca2Y2Si4C3O22)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of four water molecules and one Ca2Y2Si4C3O22 framework. In the Ca2Y2Si4C3O22 framework, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one Y atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one Y, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom. In the sixth O site, O is bonded in a single-bond geometry to one Y and one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Y and one C atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4ScSi10 by Materials Project

Y4ScSi10 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Si atoms to form YSi12 cuboctahedra that share edges with six equivalent YSi12 cuboctahedra, edges with six equivalent ScSi12 cuboctahedra, a faceface with one ScSi12 cuboctahedra, and faces with seven YSi12 cuboctahedra. All Y–Si bond lengths are 3.10 Å. In the second Y site, Y is bonded to twelve Si atoms to form a mixture of edge and face-sharing YSi12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.10 Å) Y–Si bond lengths. Sc is bonded to twelve equivalent Si atoms to form ScSi12 cuboctahedra that share edges with twelve equivalent YSi12 cuboctahedra, faces with two equivalent YSi12 cuboctahedra, and faces with six equivalent ScSi12 cuboctahedra. All Sc–Si bond lengths are 2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y, three equivalent Sc, and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Y and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4Zn5 by Materials Project

CeY4Zn5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.14 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.11 Å) and four longer (3.13 Å) Y–Zn bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) Y–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Y atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10B7C10 by Materials Project

Y10B7C10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Y10B7C10 sheets oriented in the (0, 0, 1) direction. there are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share a cornercorner with one YC6 octahedra, corners with four YC5 square pyramids, and edges with eight YC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.50–2.57 Å. In the second Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.31–2.58 Å. In the third Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.51–2.71 Å. In the fourth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.51–2.68 Å. In the fifth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.32–2.62 Å. In the sixth Y3+ site, Y3+ is bonded to six C+3.90- atoms to form a mixture of corner and edge-sharing YC6 octahedra. There are a spread of Y–C bond distances ranging from 2.53–2.88 Å. In the seventh Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.50–2.71 Å. In the eighth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 5–90°. There are a spread of Y–C bond distances ranging from 2.31–2.63 Å. In the ninth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.50–2.70 Å. In the tenth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.32–2.59 Å. There are eight inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a linear geometry to two C+3.90- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) B–C bond length. In the second B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the third B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the fourth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the fifth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the sixth B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C+3.90- atoms. Both B–C bond lengths are 1.47 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C+3.90- atoms. Both B–C bond lengths are 1.47 Å. In the eighth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.49 Å. There are ten inequivalent C+3.90- sites. In the first C+3.90- site, C+3.90- is bonded in a 6-coordinate geometry to five Y3+ and one B+1.29+ atom. In the second C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the third C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the fourth C+3.90- site, C+3.90- is bonded in a 6-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fifth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the sixth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the seventh C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form distorted CY5B octahedra that share corners with four CY5B octahedra and edges with seven CY6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth C+3.90- site, C+3.90- 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 0–88°. In the ninth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y3Fe23 by Materials Project

Gd3Y3Fe23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.89–3.06 Å. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.88–3.04 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Gd, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.94 Å. In the second Fe site, Fe is bonded to two equivalent Gd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeGd2Y2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeGd2Y2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Gd and nine Fe atoms. There are three shorter (2.52 Å) and three longer (2.60 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to one Gd, two equivalent Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.61 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Y and nine Fe atoms. All Fe–Fe bond lengths are 2.53 Å. In the seventh Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Gd, one Y, and nine Fe atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a body-centered cubic geometry to eight Fe atoms. There are four shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Gd and ten Fe atoms. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to one Gd, two equivalent Y, and ten Fe atoms. The Fe–Fe bond length is 2.93 Å. In the eleventh Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Y and ten Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4ZrSi3 by Materials Project

Y4ZrSi3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Si atoms. Both Y–Zr bond lengths are 3.10 Å. All Y–Si bond lengths are 3.08 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Y–Si bond distances ranging from 2.91–3.54 Å. Zr is bonded in a 6-coordinate geometry to two equivalent Y and six equivalent Si atoms. All Zr–Si bond lengths are 2.91 Å. Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Zr atoms.

36 MATERIALS SCIENCE↗