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DOE OSTI2020

Materials Data on LuIn2 by Materials Project

LuIn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Lu–In bond distances ranging from 3.16–3.30 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Lu and six In atoms to form a mixture of distorted face, edge, and corner-sharing InLu6In6 cuboctahedra. There are a spread of In–In bond distances ranging from 3.14–3.38 Å. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent Lu and four equivalent In atoms. In the third In site, In is bonded in a distorted square co-planar geometry to four equivalent Lu and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeLuMg2 by Materials Project

Mg2LuCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ce atoms. All Mg–Lu bond lengths are 3.27 Å. All Mg–Ce bond lengths are 3.27 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Ce atoms. All Lu–Ce bond lengths are 3.78 Å. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2InNi2 by Materials Project

Lu2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.76 Å) and two longer (2.89 Å) Lu–Ni bond lengths. All Lu–In bond lengths are 3.30 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Lu, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.44 Å. The Ni–In bond length is 2.78 Å. In is bonded in a 10-coordinate geometry to eight equivalent Lu and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLu2Re by Materials Project

LiLu2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Lu atoms. All Li–Lu bond lengths are 2.96 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Re atoms. All Lu–Re bond lengths are 2.96 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2ScV3O9 by Materials Project

Lu2ScV3O9 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.70 Å. In the second Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.75 Å. In the third Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.74 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.72 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.72 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.73 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.72 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the second O2- site, O2- is bonded to one Lu3+, one Sc3+, and two V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Lu3+ and two V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Lu3+ and two V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Lu3+, two Sc3+, and two V3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, two Sc3+, and two V3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNi4Au by Materials Project

LuNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Lu–Ni bond lengths are 2.87 Å. All Lu–Au bond lengths are 3.00 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Au atoms to form a mixture of face, edge, and corner-sharing NiLu3Ni6Au3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.87 Å. Au is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2GaOs by Materials Project

Lu2OsGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ga atoms. All Lu–Os bond lengths are 2.95 Å. All Lu–Ga bond lengths are 2.95 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ge13Ru4 by Materials Project

Lu3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Lu–Ru bond lengths are 3.17 Å. There are eight shorter (3.13 Å) and four longer (3.20 Å) Lu–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Ru, and two Ge atoms. There are one shorter (2.67 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ge13Ir4 by Materials Project

Lu3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Lu–Ir bond lengths are 3.19 Å. There are eight shorter (3.12 Å) and four longer (3.24 Å) Lu–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Ir, and two Ge atoms. There are one shorter (2.61 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2CdTc by Materials Project

Lu2TcCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Cd atoms. All Lu–Tc bond lengths are 3.03 Å. All Lu–Cd bond lengths are 3.03 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuInNi4 by Materials Project

LuNi4In is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Lu–Ni bond lengths are 2.90 Å. All Lu–In bond lengths are 3.03 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing NiLu3In3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.49 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.90 Å. In is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2CdOs by Materials Project

Lu2OsCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Cd atoms. All Lu–Os bond lengths are 3.01 Å. All Lu–Cd bond lengths are 3.01 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPd2Pb by Materials Project

LuPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Lu–Pd bond lengths are 2.96 Å. All Lu–Pb bond lengths are 3.41 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.96 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Lu and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2CdHg by Materials Project

Lu2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Lu–Hg bond lengths are 3.17 Å. All Lu–Cd bond lengths are 3.17 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu7S11 by Materials Project

CsLu7S11 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.05 Å. There are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Lu–S bond distances ranging from 2.65–2.73 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Lu–S bond distances ranging from 2.60–2.79 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Lu–S bond distances ranging from 2.61–2.84 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Lu–S bond distances ranging from 2.65–2.74 Å. In the fifth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Lu–S bond distances ranging from 2.59–2.73 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Lu3+ atoms. In the third S2- site, S2- is bonded to five Lu3+ atoms to form SLu5 square pyramids that share an edgeedge with one SLu5 square pyramid and edges with two equivalent SCsLu4 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Cs1+ and four Lu3+ atoms to form distorted SCsLu4 trigonal pyramids that share an edgeedge with one SLu5 square pyramid and edges with two equivalent SCsLu4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuBiPd2 by Materials Project

LuPd2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Bi atoms. All Lu–Pd bond lengths are 2.98 Å. All Lu–Bi bond lengths are 3.44 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.98 Å. Bi is bonded in a distorted body-centered cubic geometry to six equivalent Lu and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu7Se11 by Materials Project

CsLu7Se11 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.19 Å. There are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Lu–Se bond distances ranging from 2.78–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Lu–Se bond distances ranging from 2.73–2.91 Å. In the third Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Lu–Se bond distances ranging from 2.73–2.94 Å. In the fourth Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–Se bond distances ranging from 2.78–2.86 Å. In the fifth Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–52°. There are a spread of Lu–Se bond distances ranging from 2.72–2.86 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Lu3+ atoms. In the third Se2- site, Se2- is bonded to five Lu3+ atoms to form edge-sharing SeLu5 square pyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and four Lu3+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuFeCu by Materials Project

LuFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (2.97 Å) and two longer (3.04 Å) Lu–Fe bond lengths. There are four shorter (2.95 Å) and two longer (3.08 Å) Lu–Cu bond lengths. Fe is bonded to six equivalent Lu, two equivalent Fe, and four equivalent Cu atoms to form FeLu6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuLu6Fe4Cu2 cuboctahedra, corners with ten equivalent FeLu6Fe2Cu4 cuboctahedra, edges with six equivalent FeLu6Fe2Cu4 cuboctahedra, faces with six equivalent FeLu6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuLu6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. All Fe–Cu bond lengths are 2.57 Å. Cu is bonded to six equivalent Lu, four equivalent Fe, and two equivalent Cu atoms to form CuLu6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeLu6Fe2Cu4 cuboctahedra, corners with ten equivalent CuLu6Fe4Cu2 cuboctahedra, edges with six equivalent CuLu6Fe4Cu2 cuboctahedra, faces with six equivalent CuLu6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeLu6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.

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