Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Lu”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrCa3Lu9O18 by Materials Project

SrCa3Lu9O18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to six O atoms. There are three shorter (2.63 Å) and three longer (2.74 Å) Sr–O bond lengths. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. There are three inequivalent Lu sites. In the first Lu site, Lu is bonded to six O atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. In the second Lu site, Lu is bonded to six O atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Lu–O bond distances ranging from 2.12–2.35 Å. In the third Lu site, Lu is bonded to six O atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Lu–O bond distances ranging from 2.17–2.31 Å. There are six inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and three Lu atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OCaLu3 trigonal pyramids, edges with three equivalent OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and edges with three equivalent OCaLu3 trigonal pyramids. In the second O site, O is bonded to two equivalent Ca and three equivalent Lu atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with six OCaLu3 trigonal pyramids, an edgeedge with one OCa2Lu3 square pyramid, edges with five OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the third O site, O is bonded to two equivalent Ca and three Lu atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with three OCaLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OCaLu3 trigonal pyramids. In the fourth O site, O is bonded to one Ca and three equivalent Lu atoms to form distorted OCaLu3 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with six equivalent OCaLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, and edges with three equivalent OCa2Lu3 trigonal bipyramids. In the fifth O site, O is bonded to one Sr and three Lu atoms to form distorted OSrLu3 trigonal pyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with five OCa2Lu3 trigonal bipyramids, corners with four equivalent OSrLu3 trigonal pyramids, and an edgeedge with one OCa2Lu3 trigonal bipyramid. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr and three Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Fe14B by Materials Project

Lu2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Lu–Fe bond distances ranging from 3.01–3.34 Å. The Lu–B bond length is 2.84 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.96–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Lu and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLu2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Lu and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Lu and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Lu, seven Fe, and one B atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.04 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Lu, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Lu and eight Fe atoms to form a mixture of distorted face and corner-sharing FeLu4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Lu and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2FeB6 by Materials Project

Lu2FeB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Lu–B bond distances ranging from 2.64–2.71 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to two equivalent Fe and twelve B atoms. Both Lu–Fe bond lengths are 2.79 Å. There are a spread of Lu–B bond distances ranging from 2.51–2.54 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Lu and ten B atoms. There are a spread of Fe–B bond distances ranging from 2.25–2.32 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Lu and three B atoms. There are a spread of B–B bond distances ranging from 1.78–2.03 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Lu, two equivalent Fe, and three B atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. There is one shorter (1.69 Å) and one longer (1.84 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms. The B–B bond length is 1.76 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Fe, and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Sb3 by Materials Project

Lu5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Lu–Sb bond distances ranging from 2.99–3.37 Å. In the second Lu site, Lu is bonded to five Sb atoms to form distorted LuSb5 square pyramids that share corners with five equivalent LuSb6 octahedra, an edgeedge with one LuSb6 octahedra, edges with two equivalent LuSb5 square pyramids, and a faceface with one LuSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Lu–Sb bond distances ranging from 3.07–3.12 Å. In the third Lu site, Lu is bonded to six Sb atoms to form distorted LuSb6 octahedra that share corners with five equivalent LuSb5 square pyramids, an edgeedge with one LuSb5 square pyramid, faces with two equivalent LuSb6 octahedra, and a faceface with one LuSb5 square pyramid. There are a spread of Lu–Sb bond distances ranging from 3.01–3.31 Å. In the fourth Lu site, Lu is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Lu–Sb bond distances ranging from 3.00–3.26 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Lu atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Fe14C by Materials Project

Lu2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Lu–Fe bond distances ranging from 2.98–3.34 Å. The Lu–C bond length is 2.81 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.93–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Lu and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.74 Å. In the second Fe site, Fe is bonded to two Lu and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.60 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Lu and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.71–2.77 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two Lu, seven Fe, and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.97 Å. In the fifth Fe site, Fe is bonded to four Lu and eight Fe atoms to form a mixture of distorted corner and face-sharing FeLu4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Lu, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.01 Å. C is bonded in a 6-coordinate geometry to one Lu and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5(In2Ni)2 by Materials Project

Lu5Ni2In4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Lu–Ni bond lengths are 2.70 Å. There are a spread of Lu–In bond distances ranging from 3.11–3.35 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. There are two shorter (2.85 Å) and two longer (2.88 Å) Lu–Ni bond lengths. There are a spread of Lu–In bond distances ranging from 3.19–3.31 Å. In the third Lu site, Lu is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.15 Å) and four longer (3.27 Å) Lu–In bond lengths. Ni is bonded in a 9-coordinate geometry to six Lu and three In atoms. There are a spread of Ni–In bond distances ranging from 2.79–3.25 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. In the second In site, In is bonded in a 9-coordinate geometry to eight Lu and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4CdPt by Materials Project

Lu4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Lu–Pt bond lengths are 2.80 Å. All Lu–Cd bond lengths are 3.33 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Lu–Pt bond lengths are 2.78 Å. Both Lu–Cd bond lengths are 3.44 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Lu–Pt bond lengths are 3.45 Å. Both Lu–Cd bond lengths are 3.19 Å. Pt is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Mn17C3 by Materials Project

Lu2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.21 Å) Lu–Mn bond lengths. All Lu–C bond lengths are 2.47 Å. In the second Lu site, Lu is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.21 Å) Lu–Mn bond lengths. All Lu–C bond lengths are 2.47 Å. In the third Lu site, Lu is bonded in a trigonal planar geometry to three equivalent C atoms. All Lu–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Lu and ten Mn atoms to form distorted MnLu2Mn10 cuboctahedra that share corners with four equivalent MnLu2Mn10 cuboctahedra, corners with two equivalent CLu2Mn4 octahedra, faces with six equivalent MnLu2Mn10 cuboctahedra, and faces with four equivalent CLu2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.44 Å) and two longer (2.60 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.63 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Lu and thirteen Mn atoms. There are one shorter (2.37 Å) and three longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.88 Å. C is bonded to two Lu and four Mn atoms to form CLu2Mn4 octahedra that share corners with two equivalent MnLu2Mn10 cuboctahedra, corners with four equivalent CLu2Mn4 octahedra, and faces with four equivalent MnLu2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4InRh by Materials Project

Lu4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Lu–Rh bond lengths are 2.78 Å. All Lu–In bond lengths are 3.38 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Lu–Rh bond lengths are 2.77 Å. Both Lu–In bond lengths are 3.44 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Lu–Rh bond lengths are 3.41 Å. Both Lu–In bond lengths are 3.16 Å. Rh is bonded in a 6-coordinate geometry to nine Lu atoms. In is bonded in a 12-coordinate geometry to nine Lu and three equivalent In atoms. All In–In bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4CdNi by Materials Project

Lu4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Lu–Ni bond lengths are 2.73 Å. All Lu–Cd bond lengths are 3.34 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Lu–Ni bond lengths are 2.73 Å. Both Lu–Cd bond lengths are 3.39 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Lu–Ni bond lengths are 3.38 Å. Both Lu–Cd bond lengths are 3.15 Å. Ni is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Ga3 by Materials Project

Lu5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. All Lu–Ga bond lengths are 3.02 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. All Lu–Ga bond lengths are 3.02 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.48 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuFe2Co2B by Materials Project

LuFe2Co2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Lu–Fe bond lengths are 2.89 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six equivalent B atoms. All Lu–Fe bond lengths are 2.92 Å. There are six shorter (2.88 Å) and two longer (2.91 Å) Lu–Co bond lengths. There are four shorter (2.88 Å) and two longer (2.91 Å) Lu–B bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–B bond lengths are 2.07 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Lu, two equivalent Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.42–2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu, two equivalent Fe, and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4CdPd by Materials Project

Lu4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Lu–Pd bond lengths are 2.80 Å. All Lu–Cd bond lengths are 3.29 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Lu–Pd bond lengths are 2.81 Å. Both Lu–Cd bond lengths are 3.45 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Lu–Pd bond lengths are 3.46 Å. Both Lu–Cd bond lengths are 3.18 Å. Pd is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4CdIr by Materials Project

Lu4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Lu–Ir bond lengths are 2.78 Å. All Lu–Cd bond lengths are 3.38 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Lu–Ir bond lengths are 2.76 Å. Both Lu–Cd bond lengths are 3.43 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Lu–Ir bond lengths are 3.41 Å. Both Lu–Cd bond lengths are 3.20 Å. Ir is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Ni13C4 by Materials Project

Lu4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.63–2.99 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Lu–Ni bond distances ranging from 2.60–3.17 Å. All Lu–C bond lengths are 2.68 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Lu and eight Ni atoms to form NiLu4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiLu4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.38 Å) and four longer (2.48 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Lu and two C atoms. There is one shorter (1.87 Å) and one longer (1.89 Å) Ni–C bond length. In the third Ni site, Ni is bonded in a linear geometry to four Lu and two equivalent C atoms. Both Ni–C bond lengths are 1.90 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Lu, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.39 Å. The Ni–C bond length is 1.85 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Lu and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiLu4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Lu, two equivalent Ni, and one C atom. The C–C bond length is 1.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga2 by Materials Project

Lu3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.85–3.62 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.92–3.43 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.89–3.22 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Lu atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Lu and one Ga atom. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiGe2 by Materials Project

LuNiGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ge atoms. All Lu–Ni bond lengths are 3.11 Å. There are a spread of Lu–Ge bond distances ranging from 3.13–3.28 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to six equivalent Ni and eight Ge atoms. There are four shorter (3.07 Å) and two longer (3.18 Å) Lu–Ni bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.87–2.92 Å. Ni is bonded in a 10-coordinate geometry to five Lu and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Lu, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Lu, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSeO3 by Materials Project

LuSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.12–2.45 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.07–2.38 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Lu and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Lu atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom.

36 MATERIALS SCIENCE↗