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DOE OSTI2020

Materials Data on Lu3Ga5Ni by Materials Project

Lu3NiGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to one Ni and ten Ga atoms. The Lu–Ni bond length is 2.77 Å. There are four shorter (2.93 Å) and six longer (3.19 Å) Lu–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Lu, two equivalent Ni, and four Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaLu6Ga4Ni2 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.78 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.

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Materials Data on LuCoGe2 by Materials Project

LuCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Lu–Co bond lengths are 3.11 Å. There are a spread of Lu–Ge bond distances ranging from 3.08–3.27 Å. Co is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are one shorter (2.24 Å) and four longer (2.37 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å.

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DOE OSTI2020

Materials Data on LuFeGe2 by Materials Project

LuFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to four equivalent Fe and ten Ge atoms. All Lu–Fe bond lengths are 3.11 Å. There are a spread of Lu–Ge bond distances ranging from 3.06–3.29 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Lu and five Ge atoms. There are one shorter (2.25 Å) and four longer (2.38 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Fe atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å.

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DOE OSTI2020

Materials Data on Lu2Fe17C3 by Materials Project

Lu2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.08 Å) and three longer (3.30 Å) Lu–Fe bond lengths. All Lu–C bond lengths are 2.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.71 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.44 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. Both Fe–Fe bond lengths are 2.46 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to two equivalent Lu and ten Fe atoms to form distorted FeLu2Fe10 cuboctahedra that share corners with four equivalent FeLu2Fe10 cuboctahedra, corners with two equivalent CLu2Fe4 octahedra, faces with four equivalent FeLu2Fe10 cuboctahedra, and faces with four equivalent CLu2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Lu and four Fe atoms to form CLu2Fe4 octahedra that share corners with two equivalent FeLu2Fe10 cuboctahedra, corners with four equivalent CLu2Fe4 octahedra, and faces with four equivalent FeLu2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on ErLu3 by Materials Project

Lu3Er 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 Er atoms to form LuEr4Lu8 cuboctahedra that share corners with four equivalent ErLu12 cuboctahedra, corners with fourteen equivalent LuEr4Lu8 cuboctahedra, edges with six equivalent ErLu12 cuboctahedra, edges with twelve equivalent LuEr4Lu8 cuboctahedra, faces with four equivalent ErLu12 cuboctahedra, and faces with sixteen equivalent LuEr4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.43–3.55 Å. There are two shorter (3.43 Å) and two longer (3.54 Å) Lu–Er bond lengths. Er is bonded to twelve equivalent Lu atoms to form ErLu12 cuboctahedra that share corners with six equivalent ErLu12 cuboctahedra, corners with twelve equivalent LuEr4Lu8 cuboctahedra, edges with eighteen equivalent LuEr4Lu8 cuboctahedra, faces with eight equivalent ErLu12 cuboctahedra, and faces with twelve equivalent LuEr4Lu8 cuboctahedra.

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Materials Data on CeLu3 by Materials Project

Lu3Ce 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 Ce atoms to form LuCe4Lu8 cuboctahedra that share corners with four equivalent CeLu12 cuboctahedra, corners with fourteen equivalent LuCe4Lu8 cuboctahedra, edges with six equivalent CeLu12 cuboctahedra, edges with twelve equivalent LuCe4Lu8 cuboctahedra, faces with four equivalent CeLu12 cuboctahedra, and faces with sixteen equivalent LuCe4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.44–3.51 Å. There are two shorter (3.44 Å) and two longer (3.50 Å) Lu–Ce bond lengths. Ce is bonded to twelve equivalent Lu atoms to form CeLu12 cuboctahedra that share corners with six equivalent CeLu12 cuboctahedra, corners with twelve equivalent LuCe4Lu8 cuboctahedra, edges with eighteen equivalent LuCe4Lu8 cuboctahedra, faces with eight equivalent CeLu12 cuboctahedra, and faces with twelve equivalent LuCe4Lu8 cuboctahedra.

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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 six equivalent Cd atoms to form LuLu2Cd6 hexagonal bipyramids that share corners with two equivalent LuLu2Cd6 hexagonal bipyramids, corners with six equivalent CdLu3Cd5 hexagonal bipyramids, edges with six equivalent LuLu2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdLu3Cd5 hexagonal bipyramids. Both Lu–Lu bond lengths are 3.22 Å. All Lu–Cd bond lengths are 3.11 Å. Cd is bonded to three equivalent Lu and five equivalent Cd atoms to form distorted CdLu3Cd5 hexagonal bipyramids that share corners with three equivalent LuLu2Cd6 hexagonal bipyramids, corners with five equivalent CdLu3Cd5 hexagonal bipyramids, edges with nine equivalent LuLu2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdLu3Cd5 hexagonal bipyramids. There are three shorter (3.12 Å) and two longer (3.22 Å) Cd–Cd bond lengths.

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Materials Data on Lu3Th by Materials Project

ThLu3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Lu atoms to form ThLu12 cuboctahedra that share corners with six equivalent ThLu12 cuboctahedra, corners with twelve equivalent LuLu8Th4 cuboctahedra, edges with eighteen equivalent LuLu8Th4 cuboctahedra, faces with eight equivalent ThLu12 cuboctahedra, and faces with twelve equivalent LuLu8Th4 cuboctahedra. There are six shorter (3.50 Å) and six longer (3.52 Å) Th–Lu bond lengths. Lu is bonded to four equivalent Th and eight equivalent Lu atoms to form LuLu8Th4 cuboctahedra that share corners with four equivalent ThLu12 cuboctahedra, corners with fourteen equivalent LuLu8Th4 cuboctahedra, edges with six equivalent ThLu12 cuboctahedra, edges with twelve equivalent LuLu8Th4 cuboctahedra, faces with four equivalent ThLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Th4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.49–3.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSnRh by Materials Project

LuRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.96 Å) and one longer (3.06 Å) Lu–Rh bond lengths. There are two shorter (3.12 Å) and four longer (3.26 Å) Lu–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.74 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuInAu by Materials Project

LuAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.06 Å) and one longer (3.11 Å) Lu–Au bond lengths. There are two shorter (3.24 Å) and four longer (3.36 Å) Lu–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent In atoms. All Au–In bond lengths are 2.82 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent In atoms. All Au–In bond lengths are 2.88 Å. In is bonded in a 4-coordinate geometry to six equivalent Lu and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLuSn2 by Materials Project

LiLuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Lu and five Sn atoms. All Li–Lu bond lengths are 3.35 Å. There are a spread of Li–Sn bond distances ranging from 2.45–2.67 Å. Lu is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.31–3.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Lu atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Lu atoms to form a mixture of edge and face-sharing SnLi4Lu4 tetrahedra.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

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.

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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↗
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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.

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