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DOE OSTI2020

Materials Data on LuBiPd by Materials Project

LuPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing LuBi6Pd4 tetrahedra. All Lu–Pd bond lengths are 2.88 Å. All Lu–Bi bond lengths are 3.33 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 2.88 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Pd atoms.

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DOE OSTI2020

Materials Data on Lu2I2O by Materials Project

Lu2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Lu2OI2 cluster. Lu is bonded in a distorted linear geometry to one O and one I atom. The Lu–O bond length is 1.99 Å. The Lu–I bond length is 2.79 Å. O is bonded in a linear geometry to two equivalent Lu atoms. I is bonded in a single-bond geometry to one Lu atom.

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DOE OSTI2020

Materials Data on YbLuAl4 by Materials Project

LuYbAl4 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 four equivalent Yb and twelve equivalent Al atoms. All Lu–Yb bond lengths are 3.40 Å. All Lu–Al bond lengths are 3.26 Å. Yb is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All Yb–Al bond lengths are 3.26 Å. Al is bonded to three equivalent Lu, three equivalent Yb, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlYb3Lu3Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å.

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DOE OSTI2020

Materials Data on Lu6Cu23 by Materials Project

Lu6Cu23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Lu–Cu bond distances ranging from 2.86–3.02 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Lu and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–2.63 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.51 Å. In the third Cu site, Cu is bonded to four equivalent Lu and eight Cu atoms to form a mixture of corner and face-sharing CuLu4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Lu and ten Cu atoms. All Cu–Cu bond lengths are 2.90 Å.

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DOE OSTI2020

Materials Data on Lu3Ge13Os4 by Materials Project

Lu3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Lu–Os bond lengths are 3.19 Å. There are eight shorter (3.16 Å) and four longer (3.23 Å) Lu–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Os–Ge bond lengths are 2.49 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 Os, and one Ge atom. The Ge–Ge bond length is 3.03 Å. 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 LuCdNi4 by Materials Project

LuNi4Cd 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 Cd atoms. All Lu–Ni bond lengths are 2.89 Å. All Lu–Cd bond lengths are 3.01 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Cd atoms to form a mixture of corner, edge, and face-sharing NiLu3Cd3Ni6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.88 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZn12 by Materials Project

LuZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to twenty Zn atoms. There are a spread of Lu–Zn bond distances ranging from 3.06–3.36 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Lu and ten Zn atoms to form a mixture of face, edge, and corner-sharing ZnLu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.71 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Lu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.94 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Lu and nine Zn atoms. The Zn–Zn bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TlZn by Materials Project

Lu2ZnTl 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 Zn and four equivalent Tl atoms. All Lu–Zn bond lengths are 3.13 Å. All Lu–Tl bond lengths are 3.13 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZn3 by Materials Project

LuZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 2.95–3.40 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Lu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.74 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Lu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.03 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Lu and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeLuAl4 by Materials Project

LuCeAl4 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 four equivalent Ce and twelve equivalent Al atoms. All Lu–Ce bond lengths are 3.40 Å. All Lu–Al bond lengths are 3.26 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All Ce–Al bond lengths are 3.26 Å. Al is bonded to three equivalent Lu, three equivalent Ce, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlCe3Lu3Al6 cuboctahedra. There are three shorter (2.77 Å) and three longer (2.79 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaLuAl4 by Materials Project

LuLaAl4 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 four equivalent La and twelve equivalent Al atoms. All Lu–La bond lengths are 3.45 Å. All Lu–Al bond lengths are 3.30 Å. La is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All La–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Lu, three equivalent La, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlLa3Lu3Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.

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DOE OSTI2020

Materials Data on LuAlPt by Materials Project

LuPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Lu–Pt bond distances ranging from 2.81–3.04 Å. There are a spread of Lu–Al bond distances ranging from 3.04–3.23 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.58–2.66 Å. Al is bonded to six equivalent Lu and four equivalent Pt atoms to form a mixture of distorted corner, edge, and face-sharing AlLu6Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2InAu2 by Materials Project

Lu2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (2.99 Å) Lu–Au bond lengths. All Lu–In bond lengths are 3.46 Å. Au is bonded in a 9-coordinate geometry to six equivalent Lu and two equivalent In atoms. Both Au–In bond lengths are 3.12 Å. In is bonded to eight equivalent Lu and four equivalent Au atoms to form a mixture of distorted corner and face-sharing InLu8Au4 cuboctahedra.

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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.

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