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Materials Data on LuRhO3 by Materials Project

LuRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.70 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are four shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OLu2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba8Lu3(Pt2O9)2 by Materials Project

Ba8Lu3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.83 Å) and six longer (2.98 Å) Ba–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.17 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Lu3+, and one Pt+2.75+ atom to form a mixture of distorted corner and face-sharing OBa4LuPt octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Pt+2.75+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2Si9B36C by Materials Project

Lu2B36Si7C(Si)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four silicon molecules and one Lu2B36Si7C framework. In the Lu2B36Si7C framework, Lu3+ is bonded to twelve B+0.83- atoms to form corner-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.74–2.96 Å. There are twenty inequivalent B+0.83- sites. In the first B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.74–1.81 Å. The B–Si bond length is 2.05 Å. In the second B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. The B–Si bond length is 2.02 Å. In the third B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. The B–Si bond length is 2.09 Å. In the fourth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is three shorter (1.79 Å) and one longer (1.82 Å) B–B bond length. The B–Si bond length is 2.04 Å. In the fifth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.78–1.83 Å. The B–Si bond length is 2.01 Å. In the sixth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.80 Å) and two longer (1.82 Å) B–B bond length. The B–Si bond length is 2.07 Å. In the seventh B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.75 Å) and two longer (1.77 Å) B–B bond length. The B–Si bond length is 2.04 Å. In the eighth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Lu3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.75 Å) and two longer (1.78 Å) B–B bond length. The B–Si bond length is 2.09 Å. In the ninth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. The B–Si bond length is 2.05 Å. In the tenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. The B–Si bond length is 2.10 Å. In the eleventh B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the twelfth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the thirteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the fourteenth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There is one shorter (1.69 Å) and two longer (1.82 Å) B–B bond length. In the fifteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.72 Å) and one longer (1.79 Å) B–B bond length. In the sixteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) B–B bond length. In the seventeenth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–Si bond length is 1.95 Å. In the eighteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–Si bond length is 1.94 Å. In the nineteenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. The B–C bond length is 1.63 Å. In the twentieth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. The B–C bond length is 1.62 Å. There are five inequivalent Si+3.11+ sites. In the first Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the second Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the third Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fourth Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fifth Si+3.11+ site, Si+3.11+ is bonded in a distorted tetrahedral geometry to three B+0.83- and one C4- atom. The Si–C bond length is 1.84 Å. C4- is bonded in a tetrahedral geometry to three B+0.83- and one Si+3.11+ atom.

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Materials Data on Gd3Lu2(GaO4)3 by Materials Project

Gd3Lu2Ga3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.52 Å) Gd–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ga–O bond lengths are 1.88 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Gd3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaLuSiO4 by Materials Project

NaLuSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, an edgeedge with one LuO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2LuB2ClO6 by Materials Project

Ba2LuB2O6Cl crystallizes in the monoclinic P2_1 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 five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.31 Å. There are one shorter (3.52 Å) and one longer (3.58 Å) Ba–Cl bond lengths. Lu3+ is bonded to seven O2- atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.21–2.39 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Lu3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Lu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Lu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Lu3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Lu3+, and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuInPt2 by Materials Project

LuPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Lu–Pt bond lengths are 2.91 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Lu3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 2.91 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LuF5 by Materials Project

K2LuF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.89 Å. Lu3+ is bonded to seven F1- atoms to form distorted edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Lu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuBeNF6 by Materials Project

BeLuNF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) Be–F bond length. Lu3+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.08–2.69 Å. N1+ is bonded in an L-shaped geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Be2+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaLuP2H2CO7 by Materials Project

(Na2Lu2C2P4H4O13)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one water molecule and one Na2Lu2C2P4H4O13 framework. In the Na2Lu2C2P4H4O13 framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.59 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.29 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2LuTaO6 by Materials Project

Sr2LuTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–3.11 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.16 Å) and two longer (2.17 Å) Lu–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLu(MoO4)2 by Materials Project

KLu(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.51 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu(MoO4)2 by Materials Project

CsLu(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.13 Å) and four longer (3.40 Å) Cs–O bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.43 Å) Lu–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2LuIrO6 by Materials Project

Ba2LuIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.02 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. All Lu–O bond lengths are 2.18 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LuAgS2 by Materials Project

LuAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.69 Å) and four longer (2.75 Å) Lu–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.69 Å) and four longer (2.75 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Lu3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SLu4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Lu3+ and four equivalent Ag1+ atoms to form SLu2Ag4 octahedra that share corners with six equivalent SLu2Ag4 octahedra and edges with twelve SLu4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LuTaO6 by Materials Project

Ba2LuTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 2.99 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.21 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LuFe4(CuO4)3 by Materials Project

LuFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Lu–O bond lengths are 2.58 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–O bond lengths are 2.01 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Fe3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeLuS3 by Materials Project

LuCeS3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form distorted LuS6 pentagonal pyramids that share corners with eight equivalent CeS6 octahedra, edges with two equivalent CeS6 octahedra, and faces with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Lu–S bond distances ranging from 2.70–2.79 Å. Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with two equivalent CeS6 octahedra, corners with eight equivalent LuS6 pentagonal pyramids, edges with two equivalent CeS6 octahedra, and edges with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are four shorter (2.80 Å) and two longer (2.83 Å) Ce–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Ce3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Ce3+ atoms to form corner-sharing SCe2Lu2 tetrahedra.

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