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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↗
DOE OSTI2020

Materials Data on YErFe14B by Materials Project

ErYFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.35 Å. The Er–B bond length is 2.87 Å. Y is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. Both Y–B bond lengths are 3.25 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.49 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Er, one Y, and ten Fe atoms. There are one shorter (2.44 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form corner-sharing FeY2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er, two equivalent Y, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3GeS2 by Materials Project

Y3GeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent S atoms to form a mixture of edge and corner-sharing YGe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Y–Ge bond lengths are 2.83 Å. All Y–S bond lengths are 2.89 Å. In the second Y site, Y is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Y–S bond lengths are 2.80 Å. Ge is bonded to six equivalent Y atoms to form GeY6 octahedra that share corners with six equivalent SY6 octahedra, edges with six equivalent GeY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°. S is bonded to six Y atoms to form SY6 octahedra that share corners with three equivalent GeY6 octahedra, corners with three equivalent SY6 octahedra, edges with three equivalent GeY6 octahedra, and edges with nine equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCrFe11 by Materials Project

YCrFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one Cr and nineteen Fe atoms. The Y–Cr bond length is 3.17 Å. There are a spread of Y–Fe bond distances ranging from 3.00–3.23 Å. Cr is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.28–2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Cr, and eight Fe atoms. There are four shorter (2.40 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Cr, and nine Fe atoms to form distorted FeY2CrFe9 cuboctahedra that share corners with twelve FeY2Fe10 cuboctahedra, edges with five FeY2CrFe9 cuboctahedra, and faces with eight FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.61 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, one Cr, and twelve Fe atoms. All Fe–Fe bond lengths are 2.85 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Cr, and eleven Fe atoms. The Fe–Fe bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Th3Mn23 by Materials Project

Th3Y3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.92–3.14 Å. Y is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.08 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Th, one Y, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.98 Å. In the second Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.49–2.69 Å. In the third Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.65 Å. In the fourth Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form a mixture of face and corner-sharing MnTh3Mn9 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.57 Å) Mn–Mn bond lengths. In the fifth Mn site, Mn is bonded in a distorted q6 geometry to one Th, two equivalent Y, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.62 Å. In the sixth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Y and nine Mn atoms. All Mn–Mn bond lengths are 2.48 Å. In the seventh Mn site, Mn is bonded to two equivalent Th, one Y, and nine Mn atoms to form a mixture of face and corner-sharing MnYTh2Mn9 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.57 Å) Mn–Mn bond lengths. In the eighth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.51–2.64 Å. In the ninth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Th and ten Mn atoms. In the tenth Mn site, Mn is bonded in a 10-coordinate geometry to one Th, two equivalent Y, and ten Mn atoms. The Mn–Mn bond length is 3.00 Å. In the eleventh Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Y and ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaY(CO4)2 by Materials Project

CaY(CO4)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.61 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 1.28–1.31 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. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the third O site, O is bonded in a water-like geometry to one Ca and one Y atom. 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 1-coordinate geometry to one Y and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one Y, and one C atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one O atom. The O–O bond length is 1.36 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Y, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(YGe)4 by Materials Project

Li(YGe)4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.71–3.17 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.04 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.99–3.40 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Y, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Y, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Y, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdYCo14B by Materials Project

NdYCo14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Nd–Co bond distances ranging from 2.97–3.31 Å. The Nd–B bond length is 2.85 Å. Y is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Y–Co bond distances ranging from 2.92–3.22 Å. Both Y–B bond lengths are 3.11 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, one Y, and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNd2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.71 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one Nd, one Y, seven Co, and one B atom. There are a spread of Co–Co bond distances ranging from 2.41–2.69 Å. The Co–B bond length is 2.04 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, four Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.69 Å. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Nd, one Y, and twelve Co atoms. There are two shorter (2.57 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to two equivalent Nd, two equivalent Y, and eight Co atoms to form a mixture of face and corner-sharing CoNd2Y2Co8 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the sixth Co site, Co is bonded to one Nd, one Y, and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNdYCo10 cuboctahedra. There are two shorter (2.45 Å) and one longer (2.50 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Nd, two equivalent Y, and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBr3O8 by Materials Project

YO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one YO8Br3 sheet oriented in the (1, 0, 0) direction. Y is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Y and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Y and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.76 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a bent 120 degrees geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YI3O11 by Materials Project

YO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one YO11I3 sheet oriented in the (0, 1, 1) direction. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a 1-coordinate geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.53 Å) O–I bond lengths. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the eighth O site, O is bonded in a 2-coordinate geometry to one Y and one I atom. The O–I bond length is 1.86 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a single-bond geometry to one Y atom. In the eleventh O site, O is bonded in a single-bond geometry to one Y atom. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSe2NO11 by Materials Project

YNSe2O11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two YNSe2O11 sheets oriented in the (0, 0, 1) direction. Y is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.70 Å) and one longer (1.85 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Y atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in a single-bond geometry to one Y atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Se atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5O4F7 by Materials Project

Y5O4F7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five 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 a spread of Y–O bond distances ranging from 2.18–2.37 Å. There are a spread of Y–F bond distances ranging from 2.28–2.46 Å. In the second Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are two shorter (2.23 Å) and one longer (2.35 Å) Y–O bond lengths. There are one shorter (2.26 Å) and three longer (2.38 Å) Y–F bond lengths. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.24–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. There are a spread of Y–F bond distances ranging from 2.27–2.55 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.34 Å. There are a spread of Y–F bond distances ranging from 2.28–2.54 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 two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the second 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 third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing 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, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three 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 bent 150 degrees geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗