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DOE OSTI2020

Materials Data on LuI3O10 by Materials Project

LuO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.80 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Lu and one I atom. The O–I bond length is 2.00 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu 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 Lu and one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.90 Å. In the eighth O site, O is bonded in a water-like geometry to one O and one I atom. The O–I bond length is 2.47 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.99 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.83 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a single-bond geometry to one O atom.

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Materials Data on Li(LuGe)4 by Materials Project

Li(LuGe)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 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.65–3.09 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.79–2.98 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.91–3.30 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Lu, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Lu, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Lu, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

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Materials Data on LuI3O11 by Materials Project

LuO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LuO11I3 sheet oriented in the (0, 1, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.35 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.58 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.90 Å. In the eighth 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 ninth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.45 Å) O–I bond lengths. In the tenth O site, O is bonded in a single-bond geometry to one Lu atom. In the eleventh O site, O is bonded in a single-bond geometry to one Lu atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.

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Materials Data on LuAl7Fe5 by Materials Project

LuFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Lu–Fe bond distances ranging from 3.17–3.32 Å. There are a spread of Lu–Al bond distances ranging from 2.85–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.64 Å. In the second Fe site, Fe is bonded to two equivalent Lu, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeLu2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.67 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Lu, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Lu, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.78 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.67 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, five Fe, and five Al atoms.

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Materials Data on LuAl by Materials Project

LuAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Lu–Al bond distances ranging from 2.99–3.50 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Lu–Al bond distances ranging from 3.00–3.35 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Lu and four Al atoms to form a mixture of distorted edge, face, and corner-sharing AlLu8Al4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Lu and two equivalent Al atoms.

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Materials Data on Lu2Mn12P7 by Materials Project

Lu2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. All Lu–P bond lengths are 2.81 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. All Lu–P bond lengths are 2.82 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form distorted MnP4 tetrahedra that share corners with two equivalent MnP5 square pyramids, corners with twelve MnP4 tetrahedra, edges with two equivalent MnP5 square pyramids, and edges with three MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.29–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form distorted MnP4 tetrahedra that share corners with two equivalent MnP5 square pyramids, corners with ten MnP4 tetrahedra, edges with four equivalent MnP5 square pyramids, and edges with three MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the third Mn site, Mn is bonded to four P atoms to form MnP4 tetrahedra that share corners with four equivalent MnP5 square pyramids, corners with ten MnP4 tetrahedra, an edgeedge with one MnP5 square pyramid, and edges with four MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the fourth Mn site, Mn is bonded to five P atoms to form distorted MnP5 square pyramids that share corners with four equivalent MnP5 square pyramids, corners with eight MnP4 tetrahedra, edges with four equivalent MnP5 square pyramids, and edges with seven MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.43–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.

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Materials Data on Lu3S4 by Materials Project

Lu3S4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.69 Å) Lu–S bond lengths. In the second Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.69 Å) Lu–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four Lu atoms. In the second S site, S is bonded to five Lu atoms to form a mixture of edge and corner-sharing SLu5 square pyramids.

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Materials Data on Lu3(P3Pd10)2 by Materials Project

Lu3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to sixteen Pd atoms to form distorted LuPd16 tetrahedra that share edges with six equivalent LuPd16 tetrahedra and faces with four equivalent LuPd12 cuboctahedra. There are four shorter (2.82 Å) and twelve longer (3.34 Å) Lu–Pd bond lengths. In the second Lu site, Lu is bonded to twelve equivalent Pd atoms to form distorted face-sharing LuPd12 cuboctahedra. All Lu–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Lu, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.03 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Lu, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.98 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.39 Å. P is bonded in a 9-coordinate geometry to eight Pd atoms.

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Materials Data on Lu2(Al3Ir)3 by Materials Project

Lu2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Lu–Ir bond distances ranging from 3.41–3.45 Å. There are a spread of Lu–Al bond distances ranging from 3.03–3.13 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.55–2.62 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Lu and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Lu and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu and two equivalent Ir atoms.

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Materials Data on LuI3O10 by Materials Project

LuO10I3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four LuO10I3 sheets oriented in the (1, 0, 0) direction. Lu is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Lu atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to three O atoms. In the second I site, I is bonded in a 5-coordinate geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three O atoms.

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Materials Data on Lu5In4 by Materials Project

Lu5In4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent In atoms. All Lu–In bond lengths are 3.30 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Lu–In bond distances ranging from 3.06–3.39 Å. There are two inequivalent In sites. In the first In site, In is bonded to six equivalent Lu atoms to form distorted face-sharing InLu6 octahedra. In the second In site, In is bonded in a 9-coordinate geometry to nine Lu atoms.

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Materials Data on LuBr3O8 by Materials Project

LuO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuO8Br3 sheet oriented in the (1, 0, 0) direction. Lu is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.84 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Lu, one O, and one Br atom. The O–O bond length is 1.31 Å. The O–Br bond length is 2.57 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.73 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.76 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Lu and one Br atom. The O–Br bond length is 1.82 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.74 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to three O atoms. In the second Br site, Br is bonded in a distorted bent 120 degrees geometry to two O atoms. In the third Br site, Br is bonded in a single-bond geometry to one O atom.

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Materials Data on Lu2(B2Rh3)3 by Materials Project

Lu2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to one Lu, twelve Rh, and six equivalent B atoms. The Lu–Lu bond length is 3.49 Å. There are six shorter (3.01 Å) and six longer (3.29 Å) Lu–Rh bond lengths. All Lu–B bond lengths are 3.24 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Lu and four B atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Lu and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six Rh atoms.

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Materials Data on Lu2(Al3Rh)3 by Materials Project

Lu2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Lu–Rh bond distances ranging from 3.41–3.45 Å. There are a spread of Lu–Al bond distances ranging from 3.03–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.54–2.62 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Lu and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Lu and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu and two equivalent Rh atoms.

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Materials Data on Lu2ReC2 by Materials Project

Lu2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to five C atoms to form a mixture of corner and edge-sharing LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.45–2.53 Å. In the second Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Lu–C bond distances ranging from 2.47–2.55 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.94–2.03 Å. There are two inequivalent C sites. In the first C site, C is bonded to four Lu and two equivalent Re atoms to form a mixture of corner and edge-sharing CLu4Re2 octahedra. The corner-sharing octahedra tilt angles range from 10–37°. In the second C site, C is bonded to five Lu and one Re atom to form a mixture of corner and edge-sharing CLu5Re octahedra. The corner-sharing octahedra tilt angles range from 2–37°.

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Materials Data on Lu5Si3 by Materials Project

Lu5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Lu–Si bond lengths are 2.96 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Lu–Si bond distances ranging from 2.84–3.33 Å. Si is bonded in a 9-coordinate geometry to nine Lu atoms.

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Materials Data on Lu2Al3Co by Materials Project

Lu2CoAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu, three equivalent Co, and nine equivalent Al atoms. There are three shorter (3.28 Å) and one longer (3.30 Å) Lu–Lu bond lengths. All Lu–Co bond lengths are 3.18 Å. There are three shorter (3.05 Å) and six longer (3.18 Å) Lu–Al bond lengths. Co is bonded to six equivalent Lu and six equivalent Al atoms to form CoLu6Al6 cuboctahedra that share corners with twelve equivalent AlLu6Al4Co2 cuboctahedra, edges with six equivalent CoLu6Al6 cuboctahedra, faces with two equivalent CoLu6Al6 cuboctahedra, and faces with eighteen equivalent AlLu6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Lu, two equivalent Co, and four equivalent Al atoms to form distorted AlLu6Al4Co2 cuboctahedra that share corners with four equivalent CoLu6Al6 cuboctahedra, corners with fourteen equivalent AlLu6Al4Co2 cuboctahedra, edges with six equivalent AlLu6Al4Co2 cuboctahedra, faces with six equivalent CoLu6Al6 cuboctahedra, and faces with twelve equivalent AlLu6Al4Co2 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.79 Å) Al–Al bond lengths.

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Materials Data on Lu10Ti6O27 by Materials Project

Lu10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Lu–O bond distances ranging from 2.12–2.43 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.29 Å. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.32 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.09–2.37 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.62 Å. In the sixth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one LuO7 hexagonal pyramid, corners with two equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Lu–O bond distances ranging from 2.17–2.55 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.59 Å. In the eighth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Lu–O bond distances ranging from 2.16–2.37 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.42 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LuO7 hexagonal pyramid, corners with five TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, an edgeedge with one LuO7 hexagonal pyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and edges with two equivalent LuO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two equivalent Ti4+ atoms to form corner-sharing OLu2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti trigonal pyramids that share corners with seven OLu2Ti2 tetrahedra, corners with two equivalent OLu3Ti trigonal pyramids, and an edgeedge with one OLu4 tetrahedra. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti tetrahedra that share corners with eight OLu2Ti2 tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and an edgeedge with one OLu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted corner-sharing OLu3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 tetrahedra that share corners with eight OLu4 tetrahedra and an edgeedge with one OLu3Ti tetrahedra. In the twelfth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu2Ti2 tetrahedra, corners with four equivalent OLu3Ti trigonal pyramids, and an edgeedge with one OLu4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with five OLu3Ti tetrahedra and edges with three OLu4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Lu3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with four OLu4 tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and edges with two OLu4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗