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DOE OSTI2020

Materials Data on Lu2Fe17 by Materials Project

Lu2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.95–3.26 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.18 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the second Fe site, Fe is bonded to two equivalent Lu and ten Fe atoms to form FeLu2Fe10 cuboctahedra that share corners with fourteen FeLu2Fe10 cuboctahedra, edges with six equivalent FeLu3Fe9 cuboctahedra, and faces with ten FeLu2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Lu and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. In the fourth Fe site, Fe is bonded to three Lu and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å.

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Materials Data on Lu3Pu by Materials Project

PuLu3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Lu atoms to form PuLu12 cuboctahedra that share corners with four equivalent PuLu12 cuboctahedra, corners with eight equivalent LuLu8Pu4 cuboctahedra, edges with eight equivalent PuLu12 cuboctahedra, edges with sixteen equivalent LuLu8Pu4 cuboctahedra, faces with four equivalent PuLu12 cuboctahedra, and faces with fourteen LuLu8Pu4 cuboctahedra. There are eight shorter (3.30 Å) and four longer (3.31 Å) Pu–Lu bond lengths. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Pu and eight Lu atoms to form LuLu8Pu4 cuboctahedra that share corners with twelve equivalent LuLu8Pu4 cuboctahedra, edges with eight equivalent PuLu12 cuboctahedra, edges with sixteen LuLu8Pu4 cuboctahedra, faces with four equivalent PuLu12 cuboctahedra, and faces with fourteen LuLu8Pu4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.31 Å) Lu–Lu bond lengths. In the second Lu site, Lu is bonded to four equivalent Pu and eight equivalent Lu atoms to form LuLu8Pu4 cuboctahedra that share corners with four equivalent LuLu8Pu4 cuboctahedra, corners with eight equivalent PuLu12 cuboctahedra, edges with twenty-four LuLu8Pu4 cuboctahedra, faces with six equivalent PuLu12 cuboctahedra, and faces with twelve LuLu8Pu4 cuboctahedra.

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Materials Data on Lu2Ga3Co by Materials Project

Lu2CoGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve equivalent Ga atoms. There are six shorter (2.94 Å) and six longer (3.29 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 2-coordinate geometry to four equivalent Co and eight equivalent Ga atoms. There are two shorter (2.82 Å) and two longer (3.28 Å) Lu–Co bond lengths. There are four shorter (3.02 Å) and four longer (3.05 Å) Lu–Ga bond lengths. Co is bonded in a 6-coordinate geometry to six equivalent Lu and three equivalent Ga atoms. All Co–Ga bond lengths are 2.41 Å. Ga is bonded in a 10-coordinate geometry to six Lu, one Co, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.77 Å) Ga–Ga bond lengths.

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Materials Data on Lu5NiPb3 by Materials Project

Lu5NiPb3 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 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Lu–Ni bond lengths are 2.68 Å. There are a spread of Lu–Pb bond distances ranging from 3.14–3.60 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Lu–Pb bond lengths are 3.20 Å. Ni is bonded to six equivalent Lu atoms to form face-sharing NiLu6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Lu atoms.

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Materials Data on LuH6(ClO5)3 by Materials Project

LuH6(O5Cl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LuH6(O5Cl)3 ribbon oriented in the (-1, 0, 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 2.24–2.47 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.47 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

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Materials Data on Lu5Ge3C by Materials Project

Lu5Ge3C 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 Ge atoms. All Lu–Ge bond lengths are 2.97 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Lu–Ge bond distances ranging from 2.93–3.51 Å. Both Lu–C bond lengths are 2.42 Å. Ge is bonded in a 9-coordinate geometry to nine Lu atoms. C is bonded to six equivalent Lu atoms to form face-sharing CLu6 octahedra.

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Materials Data on Lu4MgGe4 by Materials Project

MgLu4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.72–3.09 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 2.79–3.01 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 2.92–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Lu, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Mg, six Lu, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Lu, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

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Materials Data on Lu3Ge4 by Materials Project

Lu3Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.95–3.05 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.84–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.82 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Ge atoms.

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Materials Data on LuFe5P3 by Materials Project

LuFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.10 Å. There are a spread of Lu–P bond distances ranging from 2.76–2.84 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.54 Å. In the second Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the third Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.34 Å. In the fourth Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Lu and four P atoms to form distorted FeLuP4 tetrahedra that share corners with nine FeLu3P4 tetrahedra, edges with five FeLuP4 tetrahedra, and faces with two equivalent FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.23 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 Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms.

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Materials Data on KLu(SO5)2 by Materials Project

KLu(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.63–3.30 Å. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 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 S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Lu, and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one Lu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Lu atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Lu, and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, one Lu, and one S atom.

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Materials Data on Lu5CuPb3 by Materials Project

Lu5CuPb3 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 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Lu–Cu bond lengths are 2.79 Å. There are a spread of Lu–Pb bond distances ranging from 3.13–3.58 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Lu–Pb bond lengths are 3.23 Å. Cu is bonded to six equivalent Lu atoms to form face-sharing CuLu6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Lu atoms.

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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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