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DOE OSTI2020

Materials Data on Lu20Os5I24 by Materials Project

Lu20Os5I24 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Lu20Os5I24 ribbon oriented in the (1, 1, 1) direction. there are ten inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.05–3.79 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.84 Å) and one longer (2.92 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.06–3.86 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. Both Lu–Os bond lengths are 2.84 Å. There are a spread of Lu–I bond distances ranging from 3.12–3.44 Å. In the fourth Lu site, Lu is bonded to two Os and three I atoms to form distorted corner-sharing LuOs2I3 trigonal bipyramids. There are one shorter (2.84 Å) and one longer (2.93 Å) Lu–Os bond lengths. There are one shorter (3.05 Å) and two longer (3.14 Å) Lu–I bond lengths. In the fifth Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.90 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.06–3.83 Å. In the sixth Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.11–3.70 Å. In the seventh Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. Both Lu–Os bond lengths are 2.81 Å. There are a spread of Lu–I bond distances ranging from 3.11–3.56 Å. In the eighth Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.10–3.64 Å. In the ninth Lu site, Lu is bonded in a 6-coordinate geometry to two equivalent Os and four I atoms. Both Lu–Os bond lengths are 2.80 Å. There are a spread of Lu–I bond distances ranging from 3.10–3.41 Å. In the tenth Lu site, Lu is bonded in a 6-coordinate geometry to two equivalent Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.83 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.11–3.33 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Lu atoms. In the second Os site, Os is bonded in a 8-coordinate geometry to eight Lu atoms. In the third Os site, Os is bonded in a 8-coordinate geometry to eight Lu atoms. There are twelve inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two Lu atoms. In the second I site, I is bonded in a 2-coordinate geometry to two Lu atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the seventh I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the eighth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the ninth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the tenth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the eleventh I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the twelfth I site, I is bonded in a 4-coordinate geometry to three Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Ga19Pd3 by Materials Project

Lu6Pd3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.08 Å. There are a spread of Lu–Ga bond distances ranging from 3.02–3.46 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.07–3.40 Å. In the third Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.06–3.40 Å. In the fourth Lu site, Lu is bonded in a 1-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.01 Å. There are a spread of Lu–Ga bond distances ranging from 3.07–3.44 Å. In the fifth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.08–3.29 Å. In the sixth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.10–3.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.61–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.76 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–2.76 Å. There are nineteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.74 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.80 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are two shorter (2.57 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.73 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are one shorter (2.52 Å) and one longer (2.65 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the thirteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fourteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.62 Å. In the sixteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the seventeenth Ga site, Ga is bonded to four Lu, four Pd, and four Ga atoms to form distorted GaLu4Ga4Pd4 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga4Pd4 cuboctahedra. In the eighteenth Ga site, Ga is bonded to four Lu, two equivalent Pd, and six Ga atoms to form distorted GaLu4Ga6Pd2 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga6Pd2 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å. In the nineteenth Ga site, Ga is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu14(InCo)3 by Materials Project

Lu14Co3In3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to one Lu, two Co, and two In atoms. The Lu–Lu bond length is 3.51 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Lu–Co bond lengths. There are one shorter (3.42 Å) and one longer (3.43 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to ten Lu, two equivalent Co, and two equivalent In atoms. There are a spread of Lu–Lu bond distances ranging from 3.30–3.55 Å. Both Lu–Co bond lengths are 3.33 Å. Both Lu–In bond lengths are 3.28 Å. In the third Lu site, Lu is bonded in a distorted linear geometry to four equivalent Lu and two equivalent In atoms. Both Lu–In bond lengths are 3.17 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to one Co and two In atoms. The Lu–Co bond length is 3.26 Å. There are one shorter (3.06 Å) and one longer (3.26 Å) Lu–In bond lengths. In the fifth Lu site, Lu is bonded in a distorted single-bond geometry to one Co and three In atoms. The Lu–Co bond length is 2.57 Å. There are one shorter (3.24 Å) and two longer (3.49 Å) Lu–In bond lengths. In the sixth Lu site, Lu is bonded in a distorted bent 150 degrees geometry to four equivalent Lu, two equivalent Co, and two equivalent In atoms. Both Lu–Co bond lengths are 2.69 Å. Both Lu–In bond lengths are 3.55 Å. In the seventh Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Lu, three equivalent Co, and three In atoms. There are one shorter (2.62 Å) and two longer (2.77 Å) Lu–Co bond lengths. There are one shorter (3.00 Å) and two longer (3.40 Å) Lu–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Lu and one In atom. The Co–In bond length is 2.97 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Lu atoms. There are two inequivalent In sites. In the first In site, In is bonded to ten Lu and two equivalent Co atoms to form a mixture of distorted face and corner-sharing InLu10Co2 cuboctahedra. In the second In site, In is bonded to eleven Lu and one In atom to form a mixture of face and corner-sharing InLu11In cuboctahedra. The In–In bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2B2N2O13 by Materials Project

Lu2B2N2O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Lu2B2N2O13 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.17–2.40 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.48 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.52 Å. In the fourth Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.15–2.42 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and two B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Lu and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Lu and one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Lu and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one B atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the sixteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the seventeenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the eighteenth O site, O is bonded in a single-bond geometry to one N atom. In the nineteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twenty-second O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Lu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu10Ni28As19 by Materials Project

Lu10Ni28As19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to ten Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 3.01–3.23 Å. There are a spread of Lu–As bond distances ranging from 2.94–3.01 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to nine Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 2.96–3.29 Å. There are a spread of Lu–As bond distances ranging from 2.90–2.99 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are three shorter (3.14 Å) and six longer (3.16 Å) Lu–Ni bond lengths. All Lu–As bond lengths are 2.91 Å. In the fourth Lu site, Lu is bonded in a 8-coordinate geometry to eight Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 2.93–3.16 Å. There are four shorter (2.95 Å) and two longer (2.99 Å) Lu–As bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to four Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu4As4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with ten NiLu3As4 tetrahedra, edges with seven NiLu4As4 tetrahedra, and faces with five NiLu3As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.45 Å. In the third Ni site, Ni is bonded to three Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu3As4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.39 Å) Ni–As bond lengths. In the fourth Ni site, Ni is bonded to four Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu4As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.39 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Lu and three As atoms. There are a spread of Ni–As bond distances ranging from 2.23–2.28 Å. In the sixth Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with nine NiLu4As4 tetrahedra, edges with six NiLu3As4 tetrahedra, and faces with five NiLu4As4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ni–As bond lengths. In the seventh Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with eight NiLu4As4 tetrahedra, edges with seven NiLu3As4 tetrahedra, and faces with four NiLu4As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.43 Å. In the eighth Ni site, Ni is bonded to two Lu and four As atoms to form distorted NiLu2As4 tetrahedra that share corners with eight NiLu4As4 tetrahedra, edges with two NiLu3As4 tetrahedra, and faces with four NiLu3As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.31–2.36 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Lu and three equivalent As atoms. All Ni–As bond lengths are 2.29 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to five As atoms. There are a spread of Ni–As bond distances ranging from 2.40–2.71 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Lu and three equivalent Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to four equivalent Lu and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to four Lu and five Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to four Lu and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu11Cd45 by Materials Project

Lu11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.13–3.39 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.17–3.81 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Lu–Cd bond lengths. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Lu site, Lu is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Lu and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Lu and nine Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLu3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.78–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Lu and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Lu and eight Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLu4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.31 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Lu and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.28 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Lu and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to three equivalent Lu and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Lu and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Lu and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. There are one shorter (3.26 Å) and three longer (3.46 Å) Cd–Lu bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to two Lu, twelve equivalent Ni, and six Ga atoms. All Lu–Ni bond lengths are 3.23 Å. All Lu–Ga bond lengths are 2.96 Å. Ni is bonded to five Lu, four equivalent Ni, and three Ga atoms to form distorted NiLu5Ga3Ni4 cuboctahedra that share corners with two equivalent GaLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5Ga3Ni4 cuboctahedra, edges with eight equivalent NiLu5Ga3Ni4 cuboctahedra, faces with three equivalent GaLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5Ga3Ni4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.59 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ga site, Ga is bonded to six Lu and six equivalent Ni atoms to form GaLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ga3Ni4 cuboctahedra, edges with six equivalent GaLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ga3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(LuS2)11 by Materials Project

Ce4Lu11S22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded to six S 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 2.60–2.72 Å. In the second Lu site, Lu is bonded to six S 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 2.60–2.72 Å. In the third Lu site, Lu is bonded to six S 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 2.60–2.73 Å. In the fourth Lu site, Lu is bonded to six S 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 2.62–2.73 Å. In the fifth Lu site, Lu is bonded to seven S 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 2.64–2.84 Å. In the sixth Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.67 Å) and two longer (2.71 Å) Lu–S bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.01 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.38 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with four SCe2Lu3 square pyramids, corners with two equivalent SCe3Lu2 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with four SCe2Lu3 square pyramids, and edges with three SCe3Lu2 trigonal bipyramids. In the second S site, S is bonded to three Lu and one Ce atom to form SCeLu3 trigonal pyramids that share corners with four SCe2Lu3 square pyramids, corners with two SCe2Lu3 trigonal bipyramids, corners with five SCeLu3 trigonal pyramids, edges with three SCe2Lu3 square pyramids, and edges with two equivalent SCe3Lu2 trigonal bipyramids. In the third S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the fourth S site, S is bonded to two equivalent Lu and three Ce atoms to form distorted SCe3Lu2 trigonal bipyramids that share corners with six SCe2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SCe2Lu3 square pyramids, edges with six SCe3Lu2 trigonal bipyramids, and edges with three SCeLu3 trigonal pyramids. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the sixth S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with six SCe3Lu2 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with four SCe2Lu3 square pyramids, edges with two SCe2Lu3 trigonal bipyramids, and an edgeedge with one SCeLu3 trigonal pyramid. In the seventh S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 trigonal bipyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with two equivalent SCe3Lu2 trigonal bipyramids, corners with two SCeLu3 trigonal pyramids, an edgeedge with one SCe2Lu3 square pyramid, edges with five SCe3Lu2 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eighth S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with four SCe3Lu2 trigonal bipyramids, edges with five SCe2Lu3 square pyramids, an edgeedge with one SCe3Lu2 trigonal bipyramid, and edges with two equivalent SCeLu3 trigonal pyramids. In the ninth S site, S is bonded to two equivalent Lu and three Ce atoms to form distorted SCe3Lu2 trigonal bipyramids that share corners with four SCe2Lu3 square pyramids, corners with two equivalent SCe2Lu3 trigonal bipyramids, a cornercorner with one SCeLu3 trigonal pyramid, edges with three SCe2Lu3 square pyramids, and edges with five SCe3Lu2 trigonal bipyramids. In the tenth S site, S is bonded to four Lu atoms to form distorted SLu4 trigonal pyramids that share corners with five SCe3Lu2 trigonal bipyramids, corners with five SCeLu3 trigonal pyramids, edges with three SCe3Lu2 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S site, S is bonded in a 4-coordinate geometry to three Lu and one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(LuS2)11 by Materials Project

Pr4(LuS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded to seven S 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 Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–S bond distances ranging from 2.61–2.73 Å. In the third Lu site, Lu is bonded to six S 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 2.62–2.75 Å. In the fourth Lu site, Lu is bonded to six S 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 Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–S bond distances ranging from 2.62–2.73 Å. In the sixth Lu site, Lu is bonded to six S 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 (2.72 Å) Lu–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.04 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.42 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 trigonal bipyramids that share corners with two equivalent SPr2Lu3 square pyramids, corners with two equivalent SPr3Lu2 trigonal bipyramids, corners with two SPrLu3 trigonal pyramids, an edgeedge with one SPr2Lu3 square pyramid, edges with five SPr2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Lu and one Pr atom. In the fourth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with six SPr2Lu3 trigonal bipyramids, corners with two equivalent SPrLu3 trigonal pyramids, edges with four SPr2Lu3 square pyramids, edges with two SPr2Lu3 trigonal bipyramids, and an edgeedge with one SPrLu3 trigonal pyramid. In the fifth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with two equivalent SPr2Lu3 square pyramids, corners with four SPr3Lu2 trigonal bipyramids, edges with five SPr2Lu3 square pyramids, an edgeedge with one SPr3Lu2 trigonal bipyramid, and edges with two equivalent SPrLu3 trigonal pyramids. In the sixth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with four SPr2Lu3 square pyramids, corners with two equivalent SPr3Lu2 trigonal bipyramids, corners with two equivalent SPrLu3 trigonal pyramids, edges with four SPr2Lu3 square pyramids, and edges with three SPr3Lu2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Lu and three Pr atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with six SPr2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SPr2Lu3 square pyramids, edges with six SPr2Lu3 trigonal bipyramids, and edges with three SPrLu3 trigonal pyramids. In the eighth S site, S is bonded to three Lu and one Pr atom to form SPrLu3 trigonal pyramids that share corners with four SPr2Lu3 square pyramids, corners with two SPr2Lu3 trigonal bipyramids, corners with five SPrLu3 trigonal pyramids, edges with three SPr2Lu3 square pyramids, and edges with two equivalent SPr3Lu2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the tenth S site, S is bonded to four Lu atoms to form distorted SLu4 trigonal pyramids that share corners with five SPr2Lu3 trigonal bipyramids, corners with five SPrLu3 trigonal pyramids, edges with three SPr2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Lu and three Pr atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with four SPr2Lu3 square pyramids, corners with two equivalent SPr2Lu3 trigonal bipyramids, a cornercorner with one SPrLu3 trigonal pyramid, edges with three SPr2Lu3 square pyramids, and edges with five SPr2Lu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2(SO5)3 by Materials Project

Lu2(SO5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to six O atoms to form LuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.24 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.44 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.09–2.70 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and one S atom. In the seventh O site, O is bonded in a linear geometry to one Lu and one S atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Lu and one S atom. In the ninth O site, O is bonded in a water-like geometry to one Lu and one S atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Lu and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Lu and one S atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Lu and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Lu atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Lu and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ni7B2 by Materials Project

Lu3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the fourth Lu site, Lu is bonded in a 12-coordinate geometry to two Lu, twelve equivalent Ni, and six B atoms. All Lu–Ni bond lengths are 2.88 Å. All Lu–B bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Lu and six equivalent Ni atoms to form edge-sharing NiLu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Lu, one Ni, and two B atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu10Al4Ge11 by Materials Project

Lu10Al4Ge11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.98–3.57 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.97–3.01 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.00 Å. In the fourth Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Lu–Al bond lengths are 3.16 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.53 Å. In the fifth Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.97–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Lu and four Ge atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Lu and four Ge atoms. All Al–Ge bond lengths are 2.66 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded to eight Lu and four equivalent Ge atoms to form a mixture of distorted face and edge-sharing GeLu8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.72 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6AgTe2 by Materials Project

Lu6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Lu–Ag bond lengths are 2.98 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to three equivalent Ag and two equivalent Te atoms to form distorted LuAg3Te2 square pyramids that share corners with two equivalent LuAg2Te3 square pyramids and edges with seven LuAg3Te2 square pyramids. There are two shorter (3.01 Å) and one longer (3.07 Å) Lu–Ag bond lengths. Both Lu–Te bond lengths are 3.17 Å. In the third Lu site, Lu is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted corner and edge-sharing LuAg2Te3 square pyramids. Both Lu–Ag bond lengths are 2.94 Å. There are one shorter (3.05 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Lu–Ag bond length is 3.57 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.30 Å. In the fifth Lu site, Lu is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Lu–Ag bond length is 3.43 Å. The Lu–Te bond length is 3.10 Å. In the sixth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Lu–Te bond lengths. Ag is bonded in a 7-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6CuTe2 by Materials Project

Lu6CuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Cu and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.10 Å) Lu–Cu bond lengths. Both Lu–Te bond lengths are 3.18 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Lu–Cu bond lengths are 2.86 Å. The Lu–Te bond length is 3.20 Å. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Lu–Cu bond length is 3.47 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.26 Å. In the fifth Lu site, Lu is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing LuCu2Te3 trigonal bipyramids. Both Lu–Cu bond lengths are 2.84 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the sixth Lu site, Lu is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Lu–Cu bond length is 3.34 Å. The Lu–Te bond length is 3.07 Å. Cu is bonded in a 9-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Te2Au by Materials Project

Lu6AuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Au and one Te atom. Both Lu–Au bond lengths are 2.96 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to two equivalent Au and three Te atoms to form distorted edge-sharing LuTe3Au2 square pyramids. Both Lu–Au bond lengths are 2.90 Å. There are one shorter (3.06 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to one Au and four Te atoms. The Lu–Au bond length is 3.55 Å. There are a spread of Lu–Te bond distances ranging from 3.02–3.28 Å. In the fourth Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.94 Å) and one longer (3.08 Å) Lu–Au bond lengths. Both Lu–Te bond lengths are 3.19 Å. In the fifth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Lu–Te bond lengths. In the sixth Lu site, Lu is bonded in a 2-coordinate geometry to one Au and one Te atom. The Lu–Au bond length is 3.41 Å. The Lu–Te bond length is 3.09 Å. Au is bonded in a 7-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Te site, Te is bonded to seven Lu atoms to form distorted edge-sharing TeLu7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6H40N8O49 by Materials Project

Lu6N8H32O45(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one Lu6N8H32O45 cluster. In the Lu6N8H32O45 cluster, there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.66 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.52 Å. In the third Lu site, Lu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.51 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Lu atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Lu and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Lu and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Lu and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Lu and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Lu and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Lu and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Lu and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Lu and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Lu and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Lu and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Lu and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Lu and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Lu and one N atom. In the sixteenth O site, O is bonded in a distorted L-shaped geometry to one Lu and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Lu and one N atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Lu and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in a single-bond geometry to one N atom. In the twenty-second O site, O is bonded in a single-bond geometry to one N atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one N and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Zn5Ge6 by Materials Project

Lu4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are three shorter (3.01 Å) and two longer (3.09 Å) Lu–Zn bond lengths. There are a spread of Lu–Ge bond distances ranging from 3.00–3.12 Å. In the second Lu site, Lu is bonded to six Ge atoms to form distorted LuGe6 octahedra that share a cornercorner with one LuGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four LuGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–Ge bond distances ranging from 2.89–3.01 Å. In the third Lu site, Lu is bonded to six Ge atoms to form distorted LuGe6 octahedra that share a cornercorner with one LuGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four LuGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–Ge bond distances ranging from 2.85–2.90 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.12 Å) and two longer (3.24 Å) Lu–Zn bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.97–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.56 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.63 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.73 Å. In the fourth Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two LuGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four LuGe6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–Ge bond distances ranging from 2.53–2.65 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.74 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Lu and four Zn atoms to form distorted edge-sharing GeLu3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Lu, one Zn, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded to three Lu and four Zn atoms to form distorted edge-sharing GeLu3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Lu and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Lu and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7Sb3 by Materials Project

Lu7Sb3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to one Lu and four Sb atoms. The Lu–Lu bond length is 3.70 Å. There are a spread of Lu–Sb bond distances ranging from 2.98–3.42 Å. In the second Lu site, Lu is bonded in a square co-planar geometry to four equivalent Sb atoms. All Lu–Sb bond lengths are 3.10 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Lu and three Sb atoms. Both Lu–Lu bond lengths are 3.42 Å. There are two shorter (3.12 Å) and one longer (3.30 Å) Lu–Sb bond lengths. In the fourth Lu site, Lu is bonded to five Sb atoms to form a mixture of distorted corner and edge-sharing LuSb5 trigonal bipyramids. There are a spread of Lu–Sb bond distances ranging from 2.99–3.21 Å. In the fifth Lu site, Lu is bonded to twelve Lu atoms to form distorted face-sharing LuLu12 cuboctahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗