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DOE OSTI2020

Materials Data on Lu3Cd by Materials Project

Lu3Cd 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 Cd atoms to form distorted LuLu8Cd4 cuboctahedra that share corners with twelve equivalent LuLu8Cd4 cuboctahedra, edges with eight equivalent CdLu12 cuboctahedra, edges with sixteen equivalent LuLu8Cd4 cuboctahedra, faces with four equivalent CdLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Cd4 cuboctahedra. All Lu–Lu bond lengths are 3.37 Å. All Lu–Cd bond lengths are 3.37 Å. Cd is bonded to twelve equivalent Lu atoms to form CdLu12 cuboctahedra that share corners with twelve equivalent CdLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Cd4 cuboctahedra, faces with six equivalent CdLu12 cuboctahedra, and faces with twelve equivalent LuLu8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2(Ga3Co)3 by Materials Project

Lu2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.02 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.48–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.80 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, three Co, and five Ga atoms. There are one shorter (2.68 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.75 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2(TeO3)3 by Materials Project

Lu2(TeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.78 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.68 Å. In the fourth Lu3+ site, Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.49 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.61 Å. In the sixth Lu3+ site, Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.52 Å. There are nine inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.87 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.56 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.71 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.54 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.97 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.38 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.93 Å) Te–O bond length. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded to three Lu3+ and one Te4+ atom to form distorted edge-sharing OLu3Te tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuInNi by Materials Project

LuNiIn 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 In atoms. There are four shorter (2.90 Å) and one longer (3.04 Å) Lu–Ni bond lengths. There are two shorter (3.08 Å) and four longer (3.23 Å) Lu–In 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 In atoms. All Ni–In bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent In atoms. All Ni–In bond lengths are 2.79 Å. In is bonded in a 10-coordinate geometry to six equivalent Lu and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2(Ga3Rh)3 by Materials Project

Lu2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.99–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Rh, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.79 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Lu, three Rh, and three Ga atoms. There are one shorter (2.73 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Lu, three Rh, and five Ga atoms. The Ga–Ga bond length is 2.83 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Rh, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Mg by Materials Project

MgLu3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Lu atoms to form MgLu12 cuboctahedra that share corners with six equivalent MgLu12 cuboctahedra, corners with twelve equivalent LuLu8Mg4 cuboctahedra, edges with eighteen equivalent LuLu8Mg4 cuboctahedra, faces with eight equivalent MgLu12 cuboctahedra, and faces with twelve equivalent LuLu8Mg4 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.43 Å) Mg–Lu bond lengths. Lu is bonded to four equivalent Mg and eight equivalent Lu atoms to form LuLu8Mg4 cuboctahedra that share corners with four equivalent MgLu12 cuboctahedra, corners with fourteen equivalent LuLu8Mg4 cuboctahedra, edges with six equivalent MgLu12 cuboctahedra, edges with twelve equivalent LuLu8Mg4 cuboctahedra, faces with four equivalent MgLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Mg4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.39–3.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZnSn2 by Materials Project

LuZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded to four equivalent Zn and eight Sn atoms to form a mixture of edge, corner, and face-sharing LuZn4Sn8 cuboctahedra. All Lu–Zn bond lengths are 3.26 Å. There are four shorter (3.12 Å) and four longer (3.25 Å) Lu–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.06 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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↗