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DOE OSTI2020

Materials Data on Ba4Lu6O13 by Materials Project

Ba4Lu6O13 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.17 Å. There are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three equivalent LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Lu–O bond distances ranging from 2.08–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the third Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Lu–O bond distances ranging from 2.08–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two equivalent Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two equivalent OBa4Lu2 octahedra, corners with two equivalent OBaLu3 tetrahedra, edges with two equivalent OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three equivalent Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four equivalent OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two equivalent OBa4Lu2 octahedra, corners with two equivalent OBaLu3 tetrahedra, edges with two equivalent OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZr3 by Materials Project

LuZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Zr atoms to form LuZr12 cuboctahedra that share corners with six equivalent LuZr12 cuboctahedra, corners with twelve equivalent ZrLu4Zr8 cuboctahedra, edges with eighteen equivalent ZrLu4Zr8 cuboctahedra, faces with eight equivalent LuZr12 cuboctahedra, and faces with twelve equivalent ZrLu4Zr8 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.30 Å) Lu–Zr bond lengths. Zr is bonded to four equivalent Lu and eight equivalent Zr atoms to form ZrLu4Zr8 cuboctahedra that share corners with four equivalent LuZr12 cuboctahedra, corners with fourteen equivalent ZrLu4Zr8 cuboctahedra, edges with six equivalent LuZr12 cuboctahedra, edges with twelve equivalent ZrLu4Zr8 cuboctahedra, faces with four equivalent LuZr12 cuboctahedra, and faces with sixteen equivalent ZrLu4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.22–3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2LuUS4 by Materials Project

Li2ULuS4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, edges with four equivalent US6 octahedra, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and two longer (2.81 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent US6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, edges with four equivalent US6 octahedra, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.70 Å) and two longer (2.74 Å) Li–S bond lengths. U3+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.70 Å) and two longer (2.75 Å) U–S bond lengths. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent US6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.68 Å) and four longer (2.70 Å) Lu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+, one U3+, and two equivalent Lu3+ atoms to form SLi3Lu2U octahedra that share corners with six SLi3Lu2U octahedra and edges with twelve SLi3LuU2 octahedra. The corner-sharing octahedral tilt angles are 0°. The S–U bond length is 2.75 Å. In the second S2- site, S2- is bonded to three Li1+, two equivalent U3+, and one Lu3+ atom to form SLi3LuU2 octahedra that share corners with six equivalent SLi3LuU2 octahedra and edges with twelve SLi3Lu2U octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Lu bond length is 2.68 Å. In the third S2- site, S2- is bonded to three Li1+, one U3+, and two equivalent Lu3+ atoms to form SLi3Lu2U octahedra that share corners with six SLi3Lu2U octahedra and edges with twelve SLi3LuU2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three Li1+, two equivalent U3+, and one Lu3+ atom to form SLi3LuU2 octahedra that share corners with six equivalent SLi3LuU2 octahedra and edges with twelve SLi3Lu2U octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Li bond length is 2.81 Å. In the fifth S2- site, S2- is bonded to three Li1+, one U3+, and two equivalent Lu3+ atoms to form SLi3Lu2U octahedra that share corners with six SLi3Lu2U octahedra and edges with twelve SLi3LuU2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.70 Å) and one longer (2.74 Å) S–Li bond lengths. Both S–Lu bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Rh by Materials Project

Lu4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Rh clusters. Lu is bonded in a single-bond geometry to one Rh atom. The Lu–Rh bond length is 2.54 Å. Rh is bonded in a tetrahedral geometry to four equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmLuCu2 by Materials Project

LuTmCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.95 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Tm–Cu bond lengths are 2.95 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErLuPd2 by Materials Project

LuErPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Lu–Pd bond lengths are 2.99 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Er–Pd bond lengths are 2.99 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmLuZn2 by Materials Project

LuPmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Lu–Zn bond lengths are 3.11 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuHfCo2 by Materials Project

LuHfCo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Lu–Co bond lengths are 2.78 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Hf–Co bond lengths are 2.78 Å. Co is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2MoO6 by Materials Project

Lu2MoO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.19–2.46 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 2.17–2.75 Å. In the third 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 2.14–2.61 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu4 tetrahedra and edges with four OLu3Mo tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing OLu3Mo tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Lu3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Lu by Materials Project

LuDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Dy atoms to form LuDy12 cuboctahedra that share corners with six equivalent LuDy12 cuboctahedra, corners with twelve equivalent DyDy8Lu4 cuboctahedra, edges with eighteen equivalent DyDy8Lu4 cuboctahedra, faces with eight equivalent LuDy12 cuboctahedra, and faces with twelve equivalent DyDy8Lu4 cuboctahedra. There are six shorter (3.50 Å) and six longer (3.59 Å) Lu–Dy bond lengths. Dy is bonded to four equivalent Lu and eight equivalent Dy atoms to form DyDy8Lu4 cuboctahedra that share corners with four equivalent LuDy12 cuboctahedra, corners with fourteen equivalent DyDy8Lu4 cuboctahedra, edges with six equivalent LuDy12 cuboctahedra, edges with twelve equivalent DyDy8Lu4 cuboctahedra, faces with four equivalent LuDy12 cuboctahedra, and faces with sixteen equivalent DyDy8Lu4 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.51–3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3CrS6 by Materials Project

Lu3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–2.90 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–3.01 Å. In the third Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Lu–S bond distances ranging from 2.67–2.80 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent LuS7 pentagonal bipyramids. There are two shorter (2.40 Å) and four longer (2.44 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent LuS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.34 Å) and four longer (2.48 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Lu3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Lu3+ and one Cr3+ atom to form distorted SLu3Cr trigonal pyramids that share corners with two equivalent SLu4Cr square pyramids, corners with five SLu5 trigonal bipyramids, corners with three equivalent SLu3Cr trigonal pyramids, and a faceface with one SLu5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Lu3+ atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent SLu4Cr square pyramids, a cornercorner with one SLu3Cr2 trigonal bipyramid, corners with two equivalent SLu3Cr trigonal pyramids, an edgeedge with one SLu4Cr square pyramid, edges with four SLu5 trigonal bipyramids, and a faceface with one SLu3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Lu3+ and one Cr3+ atom to form distorted SLu4Cr square pyramids that share a cornercorner with one SLu4Cr square pyramid, corners with four equivalent SLu5 trigonal bipyramids, corners with two equivalent SLu3Cr trigonal pyramids, edges with two equivalent SLu4Cr square pyramids, and edges with five SLu5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Lu3+ and two equivalent Cr3+ atoms to form distorted SLu3Cr2 trigonal bipyramids that share corners with five SLu5 trigonal bipyramids, corners with three equivalent SLu3Cr trigonal pyramids, edges with four equivalent SLu4Cr square pyramids, and edges with three SLu3Cr2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLuHg2 by Materials Project

LuYHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.20 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbLuRh2 by Materials Project

LuTbRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.95 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tb–Rh bond lengths are 2.95 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErLuRh2 by Materials Project

LuErRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.93 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.93 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Ni2C5 by Materials Project

Lu4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven C+3.20- atoms to form distorted LuC7 pentagonal bipyramids that share corners with two equivalent CLu5NiC pentagonal bipyramids, corners with five equivalent LuC7 pentagonal bipyramids, edges with four equivalent LuC6 octahedra, edges with two equivalent LuC7 pentagonal bipyramids, and faces with two equivalent LuC7 pentagonal bipyramids. There are a spread of Lu–C bond distances ranging from 2.30–2.56 Å. In the second Lu3+ site, Lu3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Lu–C bond lengths are 2.60 Å. In the third Lu3+ site, Lu3+ is bonded to six C+3.20- atoms to form LuC6 octahedra that share corners with four equivalent LuC6 octahedra, edges with four equivalent LuC6 octahedra, and edges with eight equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Lu–C bond distances ranging from 2.51–2.59 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are two shorter (1.92 Å) and one longer (2.10 Å) Ni–C bond lengths. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Lu3+, one Ni2+, and one C+3.20- atom to form distorted CLu5NiC pentagonal bipyramids that share corners with two equivalent LuC7 pentagonal bipyramids, corners with five equivalent CLu5NiC pentagonal bipyramids, edges with four equivalent CLu6 octahedra, and edges with four equivalent CLu5NiC pentagonal bipyramids. The C–C bond length is 1.40 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Lu3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with four equivalent CLu6 octahedra, edges with four equivalent CLu6 octahedra, and edges with eight equivalent CLu5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLuIr2 by Materials Project

LuYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.94 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.94 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyLuHg2 by Materials Project

LuDyHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.20 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbLuIn2 by Materials Project

LuYbIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Lu–In bond lengths are 3.26 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Yb–In bond lengths are 3.26 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Yb atoms.

36 MATERIALS SCIENCE↗