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DOE OSTI2020

Materials Data on SrLu by Materials Project

SrLu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Lu atoms to form SrSr6Lu6 cuboctahedra that share corners with eighteen equivalent SrSr6Lu6 cuboctahedra, edges with six equivalent SrSr6Lu6 cuboctahedra, edges with twelve equivalent LuSr6Lu6 cuboctahedra, faces with eight equivalent SrSr6Lu6 cuboctahedra, and faces with twelve equivalent LuSr6Lu6 cuboctahedra. All Sr–Sr bond lengths are 3.76 Å. All Sr–Lu bond lengths are 3.82 Å. Lu is bonded to six equivalent Sr and six equivalent Lu atoms to form LuSr6Lu6 cuboctahedra that share corners with eighteen equivalent LuSr6Lu6 cuboctahedra, edges with six equivalent LuSr6Lu6 cuboctahedra, edges with twelve equivalent SrSr6Lu6 cuboctahedra, faces with eight equivalent LuSr6Lu6 cuboctahedra, and faces with twelve equivalent SrSr6Lu6 cuboctahedra. All Lu–Lu bond lengths are 3.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZnPd by Materials Project

LuPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.90 Å) and one longer (2.94 Å) Lu–Pd bond lengths. There are two shorter (3.11 Å) and four longer (3.20 Å) Lu–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.75 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Lu and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlNi by Materials Project

LuNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.80 Å) and one longer (2.88 Å) Lu–Ni bond lengths. There are two shorter (3.04 Å) and four longer (3.13 Å) Lu–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Al atoms. All Ni–Al bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Al atoms. All Ni–Al bond lengths are 2.69 Å. Al is bonded in a 12-coordinate geometry to six equivalent Lu, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4(LuS2)11 by Materials Project

Nd4(LuS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.66–2.85 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 48–59°. There are a spread of Lu–S bond distances ranging from 2.61–2.74 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.63–2.75 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.63–2.74 Å. In the fifth 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 48–59°. There are a spread of Lu–S bond distances ranging from 2.62–2.73 Å. In the sixth 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 55°. There are four shorter (2.69 Å) and two longer (2.71 Å) Lu–S bond lengths. There are two inequivalent Nd+2.75+ sites. In the first Nd+2.75+ site, Nd+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.91–3.03 Å. In the second Nd+2.75+ site, Nd+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.41 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Lu3+ and two equivalent Nd+2.75+ atoms to form distorted SNd2Lu3 trigonal bipyramids that share corners with two equivalent SNd2Lu3 square pyramids, corners with two equivalent SNd3Lu2 trigonal bipyramids, corners with two SNdLu3 trigonal pyramids, an edgeedge with one SNd2Lu3 square pyramid, edges with five SNd2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Lu3+ and one Nd+2.75+ atom. In the fourth S2- site, S2- is bonded to three Lu3+ and two equivalent Nd+2.75+ atoms to form distorted SNd2Lu3 square pyramids that share corners with six SNd2Lu3 trigonal bipyramids, corners with two equivalent SNdLu3 trigonal pyramids, edges with four SNd2Lu3 square pyramids, edges with two SNd2Lu3 trigonal bipyramids, and an edgeedge with one SNdLu3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Lu3+ and two equivalent Nd+2.75+ atoms to form distorted SNd2Lu3 square pyramids that share corners with two equivalent SNd2Lu3 square pyramids, corners with four SNd3Lu2 trigonal bipyramids, edges with five SNd2Lu3 square pyramids, an edgeedge with one SNd3Lu2 trigonal bipyramid, and edges with two equivalent SNdLu3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Lu3+ and two equivalent Nd+2.75+ atoms to form distorted SNd2Lu3 square pyramids that share corners with four SNd2Lu3 square pyramids, corners with two equivalent SNd3Lu2 trigonal bipyramids, corners with two equivalent SNdLu3 trigonal pyramids, edges with four SNd2Lu3 square pyramids, and edges with three SNd3Lu2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Lu3+ and three Nd+2.75+ atoms to form distorted SNd3Lu2 trigonal bipyramids that share corners with six SNd2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SNd2Lu3 square pyramids, edges with six SNd2Lu3 trigonal bipyramids, and edges with three SNdLu3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Lu3+ and one Nd+2.75+ atom to form distorted SNdLu3 trigonal pyramids that share corners with four SNd2Lu3 square pyramids, corners with two SNd2Lu3 trigonal bipyramids, corners with five SNdLu3 trigonal pyramids, edges with three SNd2Lu3 square pyramids, and edges with two equivalent SNd3Lu2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the tenth S2- site, S2- is bonded to four Lu3+ atoms to form distorted SLu4 trigonal pyramids that share corners with five SNd2Lu3 trigonal bipyramids, corners with five SNdLu3 trigonal pyramids, edges with three SNd2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Lu3+ and three Nd+2.75+ atoms to form distorted SNd3Lu2 trigonal bipyramids that share corners with four SNd2Lu3 square pyramids, corners with two equivalent SNd2Lu3 trigonal bipyramids, a cornercorner with one SNdLu3 trigonal pyramid, edges with three SNd2Lu3 square pyramids, and edges with five SNd2Lu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Hg by Materials Project

Lu3Hg 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 Hg atoms to form distorted LuLu8Hg4 cuboctahedra that share corners with twelve equivalent LuLu8Hg4 cuboctahedra, edges with eight equivalent HgLu12 cuboctahedra, edges with sixteen equivalent LuLu8Hg4 cuboctahedra, faces with four equivalent HgLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Hg4 cuboctahedra. All Lu–Lu bond lengths are 3.33 Å. All Lu–Hg bond lengths are 3.33 Å. Hg is bonded to twelve equivalent Lu atoms to form HgLu12 cuboctahedra that share corners with twelve equivalent HgLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Hg4 cuboctahedra, faces with six equivalent HgLu12 cuboctahedra, and faces with twelve equivalent LuLu8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2SnAu2 by Materials Project

Lu2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to six Au and two equivalent Sn atoms. There are two shorter (2.98 Å) and four longer (2.99 Å) Lu–Au bond lengths. Both Lu–Sn bond lengths are 3.09 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Lu atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Lu atoms. Sn is bonded in a rectangular see-saw-like geometry to four equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZr by Materials Project

LuZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu is bonded to six equivalent Lu and six equivalent Zr atoms to form LuLu6Zr6 cuboctahedra that share corners with eighteen equivalent LuLu6Zr6 cuboctahedra, edges with six equivalent LuLu6Zr6 cuboctahedra, edges with twelve equivalent ZrLu6Zr6 cuboctahedra, faces with eight equivalent LuLu6Zr6 cuboctahedra, and faces with twelve equivalent ZrLu6Zr6 cuboctahedra. All Lu–Lu bond lengths are 3.38 Å. All Lu–Zr bond lengths are 3.28 Å. Zr is bonded to six equivalent Lu and six equivalent Zr atoms to form ZrLu6Zr6 cuboctahedra that share corners with eighteen equivalent ZrLu6Zr6 cuboctahedra, edges with six equivalent ZrLu6Zr6 cuboctahedra, edges with twelve equivalent LuLu6Zr6 cuboctahedra, faces with eight equivalent ZrLu6Zr6 cuboctahedra, and faces with twelve equivalent LuLu6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga5Co by Materials Project

Lu3CoGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to one Co and ten Ga atoms. The Lu–Co bond length is 2.78 Å. There are a spread of Lu–Ga bond distances ranging from 2.93–3.22 Å. Co is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ga atoms. All Co–Ga bond lengths are 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Lu, two equivalent Co, and four Ga atoms to form a mixture of distorted edge, corner, and face-sharing GaLu6Ga4Co2 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.73 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbLu by Materials Project

LuTb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu is bonded to six equivalent Lu and six equivalent Tb atoms to form LuTb6Lu6 cuboctahedra that share corners with eighteen equivalent LuTb6Lu6 cuboctahedra, edges with six equivalent LuTb6Lu6 cuboctahedra, edges with twelve equivalent TbTb6Lu6 cuboctahedra, faces with eight equivalent LuTb6Lu6 cuboctahedra, and faces with twelve equivalent TbTb6Lu6 cuboctahedra. All Lu–Lu bond lengths are 3.56 Å. All Lu–Tb bond lengths are 3.50 Å. Tb is bonded to six equivalent Lu and six equivalent Tb atoms to form TbTb6Lu6 cuboctahedra that share corners with eighteen equivalent TbTb6Lu6 cuboctahedra, edges with six equivalent TbTb6Lu6 cuboctahedra, edges with twelve equivalent LuTb6Lu6 cuboctahedra, faces with eight equivalent TbTb6Lu6 cuboctahedra, and faces with twelve equivalent LuTb6Lu6 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZn5 by Materials Project

LuZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 2-coordinate geometry to fourteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 2.99–3.26 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.58 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Lu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.83 Å. In the third Zn site, Zn is bonded to four equivalent Lu and eight Zn atoms to form ZnLu4Zn8 cuboctahedra that share corners with fourteen ZnLu4Zn8 cuboctahedra, edges with four equivalent ZnLu3Zn9 cuboctahedra, and faces with fourteen ZnLu4Zn8 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Lu and ten Zn atoms. There are two shorter (2.66 Å) and four longer (2.72 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Lu and nine Zn atoms to form distorted ZnLu3Zn9 cuboctahedra that share corners with thirteen ZnLu4Zn8 cuboctahedra, edges with six ZnLu3Zn9 cuboctahedra, and faces with eleven ZnLu4Zn8 cuboctahedra. There are one shorter (2.84 Å) and two longer (2.94 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(LuS2)11 by Materials Project

Sm4(LuS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.64–2.83 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 48–59°. There are a spread of Lu–S bond distances ranging from 2.59–2.73 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.60–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.61–2.72 Å. In the fifth 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 48–59°. There are a spread of Lu–S bond distances ranging from 2.60–2.71 Å. In the sixth 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 55°. There are four shorter (2.68 Å) and two longer (2.69 Å) Lu–S bond lengths. There are two inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.00 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.39 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 trigonal bipyramids that share corners with two equivalent SSm2Lu3 square pyramids, corners with two equivalent SSm3Lu2 trigonal bipyramids, corners with two SSmLu3 trigonal pyramids, an edgeedge with one SSm2Lu3 square pyramid, edges with five SSm2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Lu3+ and one Sm+2.75+ atom. In the fourth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with six SSm2Lu3 trigonal bipyramids, corners with two equivalent SSmLu3 trigonal pyramids, edges with four SSm2Lu3 square pyramids, edges with two SSm2Lu3 trigonal bipyramids, and an edgeedge with one SSmLu3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with two equivalent SSm2Lu3 square pyramids, corners with four SSm3Lu2 trigonal bipyramids, edges with five SSm2Lu3 square pyramids, an edgeedge with one SSm3Lu2 trigonal bipyramid, and edges with two equivalent SSmLu3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with four SSm2Lu3 square pyramids, corners with two equivalent SSm3Lu2 trigonal bipyramids, corners with two equivalent SSmLu3 trigonal pyramids, edges with four SSm2Lu3 square pyramids, and edges with three SSm3Lu2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Lu3+ and three Sm+2.75+ atoms to form distorted SSm3Lu2 trigonal bipyramids that share corners with six SSm2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SSm2Lu3 square pyramids, edges with six SSm2Lu3 trigonal bipyramids, and edges with three SSmLu3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Lu3+ and one Sm+2.75+ atom to form distorted SSmLu3 trigonal pyramids that share corners with four SSm2Lu3 square pyramids, corners with two SSm2Lu3 trigonal bipyramids, corners with five SSmLu3 trigonal pyramids, edges with three SSm2Lu3 square pyramids, and edges with two equivalent SSm3Lu2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the tenth S2- site, S2- is bonded to four Lu3+ atoms to form distorted SLu4 trigonal pyramids that share corners with five SSm2Lu3 trigonal bipyramids, corners with five SSmLu3 trigonal pyramids, edges with three SSm2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Lu3+ and three Sm+2.75+ atoms to form distorted SSm3Lu2 trigonal bipyramids that share corners with four SSm2Lu3 square pyramids, corners with two equivalent SSm2Lu3 trigonal bipyramids, a cornercorner with one SSmLu3 trigonal pyramid, edges with three SSm2Lu3 square pyramids, and edges with five SSm2Lu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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↗