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DOE OSTI2020

Materials Data on YInNi by Materials Project

YNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.95 Å) and one longer (3.09 Å) Y–Ni bond lengths. There are two shorter (3.14 Å) and four longer (3.29 Å) Y–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Ni–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YIn2Ni9 by Materials Project

YNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (3.00 Å) and eight longer (3.26 Å) Y–Ni bond lengths. All Y–In bond lengths are 3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Y, seven Ni, and three equivalent In atoms to form distorted NiY2In3Ni7 cuboctahedra that share corners with eighteen NiY2In3Ni7 cuboctahedra, edges with nine NiY2In2Ni8 cuboctahedra, and faces with twenty NiY2In3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.52 Å. There are one shorter (2.61 Å) and two longer (2.78 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to two equivalent Y, eight Ni, and two equivalent In atoms to form a mixture of distorted edge, corner, and face-sharing NiY2In2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.66 Å. Both Ni–In bond lengths are 2.82 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiY2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiY2In3Ni7 cuboctahedra. All Ni–In bond lengths are 2.82 Å. In is bonded in a 12-coordinate geometry to two equivalent Y, twelve Ni, and one In atom. The In–In bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3TaO7 by Materials Project

Y3TaO7 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 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.80 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 2.17–2.71 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with two TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.19–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.82 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with two TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.17–2.41 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.65 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two YO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two YO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Ta–O bond distances ranging from 1.88–2.32 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Y3NbO7 by Materials Project

Y3NbO7 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 to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.27–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.25–2.32 Å. In the third 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 2.11–2.48 Å. In the fourth 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 2.12–2.48 Å. In the fifth 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 2.10–2.54 Å. In the sixth 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 2.10–2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.57 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with ten OY3Nb tetrahedra and an edgeedge with one OY4 tetrahedra. In the seventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form a mixture of corner and edge-sharing OY3Nb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the eleventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh9O20 by Materials Project

Th9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.43 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OYTh3 tetrahedra and edges with six OTh4 tetrahedra. In the second O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the third O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the seventh O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one Y atom to form a mixture of edge and corner-sharing OYTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on YZr5O12 by Materials Project

YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.38 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the second O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the third O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fourth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9YO20 by Materials Project

Ce9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the ninth O site, O is bonded to three Ce and one Y atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6O5F8 by Materials Project

Y6O5F8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.20–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.37 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Y–F bond lengths. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are a spread of Y–F bond distances ranging from 2.19–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, edges with two OY4 tetrahedra, and edges with two equivalent FY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with four OY4 tetrahedra and edges with four OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7HoO12 by Materials Project

HoY7O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.26–2.34 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing 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 second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four YO6 octahedra, and edges with six 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 fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent HoO6 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 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 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 sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent HoO6 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 2.26–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the second O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Ho trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Ho trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Y7TmO12 by Materials Project

TmY7O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.34 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the sixth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyY7O12 by Materials Project

DyY7O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six YO6 octahedra and edges with six 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. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing 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 a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five 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 equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six 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 equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six 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 corners with six YO6 octahedra, edges with two equivalent 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 distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 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 OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2O3 by Materials Project

Y2O3 crystallizes in the monoclinic P2_1/m 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 O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.29–2.47 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 14–70°. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, edges with three YO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–64°. There are a spread of Y–O bond distances ranging from 2.25–2.45 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the sixth 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 2.24–2.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with nine OY4 tetrahedra, a cornercorner with one OY4 trigonal pyramid, edges with four equivalent OY5 square pyramids, edges with four OY4 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY5 square pyramids, corners with six OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, edges with three equivalent OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with six OY5 square pyramids, corners with five OY4 tetrahedra, a cornercorner with one OY5 trigonal bipyramid, a cornercorner with one OY4 trigonal pyramid, an edgeedge with one OY5 square pyramid, edges with two equivalent OY4 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with three OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with two equivalent OY4 trigonal pyramids, edges with three OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with five OY5 square pyramids, corners with four OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with four OY4 trigonal pyramids, an edgeedge with one OY5 square pyramid, and edges with two equivalent OY4 tetrahedra. In the sixth O2- site, O2- is bonded to five Y3+ atoms to form OY5 square pyramids that share corners with seven OY4 tetrahedra, corners with three OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, edges with three OY4 tetrahedra, edges with two equivalent OY5 trigonal bipyramids, and an edgeedge with one OY4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share a cornercorner with one OY5 square pyramid, corners with five OY4 tetrahedra, corners with four equivalent OY5 trigonal bipyramids, corners with three equivalent OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, edges with two equivalent OY4 tetrahedra, and an edgeedge with one OY5 trigonal bipyramid. In the eighth O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 trigonal bipyramids that share corners with seven OY4 tetrahedra, corners with four OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, an edgeedge with one OY4 tetrahedra, edges with two equivalent OY5 trigonal bipyramids, and edges with three equivalent OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form OY4 trigonal pyramids that share a cornercorner with one OY5 square pyramid, corners with six OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with two equivalent OY4 trigonal pyramids, edges with three equivalent OY5 trigonal bipyramids, and edges with two equivalent OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Y3F19 by Materials Project

Ba5Y3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.65 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.23 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–F bond distances ranging from 2.07–2.19 Å. In the third Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–F bond distances ranging from 2.06–2.19 Å. In the fourth Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.23 Å. In the fifth Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.23 Å. In the sixth Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.23 Å. There are thirty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twenty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the twenty-seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-second F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the thirty-third F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 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 two N3- and five O2- atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.27–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.42 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (1.92 Å) and one longer (2.25 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.86–2.45 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.05 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.44 Å. In the fourth Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (1.90 Å) and one longer (2.23 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.94–2.31 Å. In the fifth Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.40 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.89 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.45 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.82 Å) and one longer (2.07 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.01–2.54 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al3Si2 by Materials Project

Y2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Y–Al bond distances ranging from 3.03–3.25 Å. There are a spread of Y–Si bond distances ranging from 2.89–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Y and two equivalent Si atoms. Both Al–Si bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four equivalent Y and two equivalent Si atoms. Both Al–Si bond lengths are 2.73 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y, three Al, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr by Materials Project

ZrY crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Y and six equivalent Zr atoms to form YY6Zr6 cuboctahedra that share corners with eighteen equivalent YY6Zr6 cuboctahedra, edges with six equivalent YY6Zr6 cuboctahedra, edges with twelve equivalent ZrY6Zr6 cuboctahedra, faces with eight equivalent YY6Zr6 cuboctahedra, and faces with twelve equivalent ZrY6Zr6 cuboctahedra. All Y–Y bond lengths are 3.42 Å. All Y–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Y and six equivalent Zr atoms to form ZrY6Zr6 cuboctahedra that share corners with eighteen equivalent ZrY6Zr6 cuboctahedra, edges with six equivalent ZrY6Zr6 cuboctahedra, edges with twelve equivalent YY6Zr6 cuboctahedra, faces with eight equivalent ZrY6Zr6 cuboctahedra, and faces with twelve equivalent YY6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdY3 by Materials Project

NdY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Y atoms to form NdY12 cuboctahedra that share corners with twelve equivalent NdY12 cuboctahedra, edges with twenty-four equivalent YNd4Y8 cuboctahedra, faces with six equivalent NdY12 cuboctahedra, and faces with twelve equivalent YNd4Y8 cuboctahedra. All Nd–Y bond lengths are 3.61 Å. Y is bonded to four equivalent Nd and eight equivalent Y atoms to form YNd4Y8 cuboctahedra that share corners with twelve equivalent YNd4Y8 cuboctahedra, edges with eight equivalent NdY12 cuboctahedra, edges with sixteen equivalent YNd4Y8 cuboctahedra, faces with four equivalent NdY12 cuboctahedra, and faces with fourteen equivalent YNd4Y8 cuboctahedra. All Y–Y bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY3 by Materials Project

SmY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Y atoms to form SmY12 cuboctahedra that share corners with six equivalent SmY12 cuboctahedra, corners with twelve equivalent YSm4Y8 cuboctahedra, edges with eighteen equivalent YSm4Y8 cuboctahedra, faces with eight equivalent SmY12 cuboctahedra, and faces with twelve equivalent YSm4Y8 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.66 Å) Sm–Y bond lengths. Y is bonded to four equivalent Sm and eight equivalent Y atoms to form YSm4Y8 cuboctahedra that share corners with four equivalent SmY12 cuboctahedra, corners with fourteen equivalent YSm4Y8 cuboctahedra, edges with six equivalent SmY12 cuboctahedra, edges with twelve equivalent YSm4Y8 cuboctahedra, faces with four equivalent SmY12 cuboctahedra, and faces with sixteen equivalent YSm4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.56–3.66 Å.

36 MATERIALS SCIENCE↗