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DOE OSTI2020

Materials Data on Lu3Sn by Materials Project

Lu3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Sn atoms to form distorted LuLu8Sn4 cuboctahedra that share corners with four equivalent SnLu12 cuboctahedra, corners with fourteen equivalent LuLu8Sn4 cuboctahedra, edges with six equivalent SnLu12 cuboctahedra, edges with twelve equivalent LuLu8Sn4 cuboctahedra, faces with four equivalent SnLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Sn4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.30–3.41 Å. There are two shorter (3.33 Å) and two longer (3.35 Å) Lu–Sn bond lengths. Sn is bonded to twelve equivalent Lu atoms to form SnLu12 cuboctahedra that share corners with six equivalent SnLu12 cuboctahedra, corners with twelve equivalent LuLu8Sn4 cuboctahedra, edges with eighteen equivalent LuLu8Sn4 cuboctahedra, faces with eight equivalent SnLu12 cuboctahedra, and faces with twelve equivalent LuLu8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmLu3 by Materials Project

Lu3Tm is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Tm atoms to form LuTm4Lu8 cuboctahedra that share corners with four equivalent TmLu12 cuboctahedra, corners with fourteen equivalent LuTm4Lu8 cuboctahedra, edges with six equivalent TmLu12 cuboctahedra, edges with twelve equivalent LuTm4Lu8 cuboctahedra, faces with four equivalent TmLu12 cuboctahedra, and faces with sixteen equivalent LuTm4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.42–3.53 Å. There are two shorter (3.43 Å) and two longer (3.52 Å) Lu–Tm bond lengths. Tm is bonded to twelve equivalent Lu atoms to form TmLu12 cuboctahedra that share corners with six equivalent TmLu12 cuboctahedra, corners with twelve equivalent LuTm4Lu8 cuboctahedra, edges with eighteen equivalent LuTm4Lu8 cuboctahedra, faces with eight equivalent TmLu12 cuboctahedra, and faces with twelve equivalent LuTm4Lu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Lu11(GaO4)12 by Materials Project

Lu11La9(GaO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.22 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.21 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.21 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.22 Å. In the fifth Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.35–2.55 Å. In the sixth Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.37–2.55 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.63 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the sixth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.60 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.89 Å) and one longer (1.90 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is two shorter (1.88 Å) and two longer (1.89 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Ga–O bond lengths are 1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Ga–O bond lengths are 1.89 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Ga–O bond lengths are 1.89 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.89 Å) and two longer (1.90 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ga–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ga3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3C4 by Materials Project

Lu3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six C+2.25- atoms to form LuC6 octahedra that share corners with two equivalent LuC6 octahedra, corners with four equivalent LuC7 pentagonal bipyramids, and edges with four equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.54 Å) Lu–C bond lengths. In the second Lu3+ site, Lu3+ is bonded to six C+2.25- atoms to form LuC6 octahedra that share a cornercorner with one LuC6 octahedra and edges with four equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–C bond distances ranging from 2.28–2.56 Å. In the third Lu3+ site, Lu3+ is bonded to seven C+2.25- atoms to form distorted LuC7 pentagonal bipyramids that share a cornercorner with one LuC6 octahedra, corners with two equivalent LuC7 pentagonal bipyramids, edges with three LuC6 octahedra, edges with two equivalent LuC7 pentagonal bipyramids, and faces with two equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Lu–C bond distances ranging from 2.42–2.68 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Lu–C bond distances ranging from 2.28–2.79 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with nine CLu6 octahedra and edges with eight CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–84°. In the second C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Lu bond lengths are 2.28 Å. In the third C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Lu bond distances ranging from 2.28–2.56 Å. In the fifth C+2.25- site, C+2.25- is bonded to five Lu3+ and one C+2.25- atom to form a mixture of corner and edge-sharing CLu5C octahedra. The corner-sharing octahedra tilt angles range from 3–84°. The C–C bond length is 1.35 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Lu3+ and two equivalent C+2.25- atoms. In the seventh C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Lu3+ and one C+2.25- atom. The C–C bond length is 1.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Al by Materials Project

Lu3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Al atoms to form LuLu8Al4 cuboctahedra that share corners with twelve equivalent LuLu8Al4 cuboctahedra, edges with eight equivalent AlLu12 cuboctahedra, edges with sixteen equivalent LuLu8Al4 cuboctahedra, faces with four equivalent AlLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Al4 cuboctahedra. All Lu–Lu bond lengths are 3.30 Å. All Lu–Al bond lengths are 3.30 Å. Al is bonded to twelve equivalent Lu atoms to form AlLu12 cuboctahedra that share corners with twelve equivalent AlLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Al4 cuboctahedra, faces with six equivalent AlLu12 cuboctahedra, and faces with twelve equivalent LuLu8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Sc by Materials Project

Lu3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Sc atoms to form LuLu8Sc4 cuboctahedra that share corners with four equivalent ScLu12 cuboctahedra, corners with fourteen equivalent LuLu8Sc4 cuboctahedra, edges with six equivalent ScLu12 cuboctahedra, edges with twelve equivalent LuLu8Sc4 cuboctahedra, faces with four equivalent ScLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Sc4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.38–3.51 Å. There are two shorter (3.36 Å) and two longer (3.47 Å) Lu–Sc bond lengths. Sc is bonded to twelve equivalent Lu atoms to form ScLu12 cuboctahedra that share corners with six equivalent ScLu12 cuboctahedra, corners with twelve equivalent LuLu8Sc4 cuboctahedra, edges with eighteen equivalent LuLu8Sc4 cuboctahedra, faces with eight equivalent ScLu12 cuboctahedra, and faces with twelve equivalent LuLu8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoLu3 by Materials Project

Lu3Ho is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Ho atoms to form LuHo4Lu8 cuboctahedra that share corners with four equivalent HoLu12 cuboctahedra, corners with fourteen equivalent LuHo4Lu8 cuboctahedra, edges with six equivalent HoLu12 cuboctahedra, edges with twelve equivalent LuHo4Lu8 cuboctahedra, faces with four equivalent HoLu12 cuboctahedra, and faces with sixteen equivalent LuHo4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.43–3.54 Å. There are two shorter (3.44 Å) and two longer (3.53 Å) Lu–Ho bond lengths. Ho is bonded to twelve equivalent Lu atoms to form HoLu12 cuboctahedra that share corners with six equivalent HoLu12 cuboctahedra, corners with twelve equivalent LuHo4Lu8 cuboctahedra, edges with eighteen equivalent LuHo4Lu8 cuboctahedra, faces with eight equivalent HoLu12 cuboctahedra, and faces with twelve equivalent LuHo4Lu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Si by Materials Project

Lu3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Si atoms to form distorted LuLu8Si4 cuboctahedra that share corners with twelve equivalent LuLu8Si4 cuboctahedra, edges with eight equivalent SiLu12 cuboctahedra, edges with sixteen equivalent LuLu8Si4 cuboctahedra, faces with four equivalent SiLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Si4 cuboctahedra. All Lu–Lu bond lengths are 3.21 Å. All Lu–Si bond lengths are 3.21 Å. Si is bonded to twelve equivalent Lu atoms to form SiLu12 cuboctahedra that share corners with twelve equivalent SiLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Si4 cuboctahedra, faces with six equivalent SiLu12 cuboctahedra, and faces with twelve equivalent LuLu8Si4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSnIr by Materials Project

LuIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (2.98 Å) and one longer (3.03 Å) Lu–Ir bond lengths. There are two shorter (3.14 Å) and four longer (3.27 Å) Lu–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.75 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Tl by Materials Project

Lu3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Tl atoms to form LuLu8Tl4 cuboctahedra that share corners with four equivalent TlLu12 cuboctahedra, corners with fourteen equivalent LuLu8Tl4 cuboctahedra, edges with six equivalent TlLu12 cuboctahedra, edges with twelve equivalent LuLu8Tl4 cuboctahedra, faces with four equivalent TlLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Tl4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.35–3.40 Å. There are two shorter (3.37 Å) and two longer (3.38 Å) Lu–Tl bond lengths. Tl is bonded to twelve equivalent Lu atoms to form TlLu12 cuboctahedra that share corners with six equivalent TlLu12 cuboctahedra, corners with twelve equivalent LuLu8Tl4 cuboctahedra, edges with eighteen equivalent LuLu8Tl4 cuboctahedra, faces with eight equivalent TlLu12 cuboctahedra, and faces with twelve equivalent LuLu8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LuSbO7 by Materials Project

K2LuSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.62–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent LuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.74 Å) and four longer (3.14 Å) K–O bond lengths. Lu is bonded to six O atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–49°. There are two shorter (2.18 Å) and four longer (2.21 Å) Lu–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent LuO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCd2 by Materials Project

LuCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded to two equivalent Lu and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing LuLu2Cd12 cuboctahedra. Both Lu–Lu bond lengths are 3.43 Å. There are six shorter (3.29 Å) and six longer (3.35 Å) Lu–Cd bond lengths. Cd is bonded in a 11-coordinate geometry to six equivalent Lu and five equivalent Cd atoms. There are three shorter (2.84 Å) and two longer (3.43 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSnPt by Materials Project

LuPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. All Lu–Pt bond lengths are 3.01 Å. There are two shorter (3.20 Å) and four longer (3.29 Å) Lu–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiGe2 by Materials Project

LuNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Ni and ten Ge atoms. All Lu–Ni bond lengths are 3.11 Å. There are a spread of Lu–Ge bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.49 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAgGe by Materials Project

LuAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.14 Å) and four longer (3.30 Å) Lu–Ag bond lengths. There are one shorter (2.94 Å) and four longer (2.98 Å) Lu–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Lu, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.13 Å. There are two shorter (2.69 Å) and two longer (2.74 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3TlC by Materials Project

Lu3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Lu–Tl bond lengths are 3.38 Å. Both Lu–C bond lengths are 2.39 Å. Tl is bonded to twelve equivalent Lu atoms to form TlLu12 cuboctahedra that share corners with twelve equivalent TlLu12 cuboctahedra, faces with six equivalent TlLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent TlLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3SnC by Materials Project

Lu3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All Lu–Sn bond lengths are 3.36 Å. Both Lu–C bond lengths are 2.38 Å. Sn is bonded to twelve equivalent Lu atoms to form SnLu12 cuboctahedra that share corners with twelve equivalent SnLu12 cuboctahedra, faces with six equivalent SnLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent SnLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGeIr by Materials Project

LuIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Lu–Ir bond distances ranging from 3.00–3.22 Å. There are a spread of Lu–Ge bond distances ranging from 2.92–2.99 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.54–2.60 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗