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DOE OSTI2020

Materials Data on Lu2Te3 by Materials Project

Lu2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.03 Å) and four longer (3.05 Å) Lu–Te bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Lu–Te bond lengths are 3.03 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

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Materials Data on Lu3NbO7 by Materials Project

Lu3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are four shorter (2.21 Å) and two longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.04–2.54 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.19 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with four equivalent OLu3Nb tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Nb5+ atoms.

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Materials Data on Lu3Si13Os4 by Materials Project

Lu3Os4Si13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to four equivalent Os+1.25- and twelve equivalent Si+0.31- atoms. All Lu–Os bond lengths are 3.10 Å. There are eight shorter (3.14 Å) and four longer (3.19 Å) Lu–Si bond lengths. Os+1.25- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and six equivalent Si+0.31- atoms. All Os–Si bond lengths are 2.42 Å. There are two inequivalent Si+0.31- sites. In the first Si+0.31- site, Si+0.31- is bonded in a 2-coordinate geometry to three equivalent Lu3+, two equivalent Os+1.25-, and one Si+0.31- atom. The Si–Si bond length is 2.77 Å. In the second Si+0.31- site, Si+0.31- is bonded in a cuboctahedral geometry to twelve equivalent Si+0.31- atoms.

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Materials Data on Na2Lu3Te4(IO4)3 by Materials Project

Na2Lu3Te4(O4I)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four O2- and four I1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.93 Å. There are a spread of Na–I bond distances ranging from 3.32–3.42 Å. There are two 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 2.27–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.47 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Lu3+, and one Te4+ atom to form distorted corner-sharing ONaLu2Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Lu3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Lu3+, and one Te4+ atom to form a mixture of edge and corner-sharing ONaLu2Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Na1+ atoms.

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Materials Data on Ba2Lu2CuPtO8 by Materials Project

Ba2Lu2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.25–2.40 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Lu–O bond distances ranging from 2.21–2.46 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent LuO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two LuO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.09 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, and edges with three LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Lu3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3LuCuPt octahedra. The corner-sharing octahedra tilt angles range from 54–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Lu3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Lu3+, and one Pt5+ atom to form a mixture of distorted corner and face-sharing OBa3Lu2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Lu3+, and one Pt5+ atom.

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Materials Data on Lu2Co12P7 by Materials Project

Lu2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.82 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.80 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three LuP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.22–2.30 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four LuP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one LuP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.26 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three LuP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.22–2.28 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four LuP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one LuP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.23–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms.

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Materials Data on Lu3Sb4Au3 by Materials Project

Lu3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Lu–Au bond lengths are 3.02 Å. There are four shorter (3.35 Å) and four longer (3.48 Å) Lu–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.78 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Lu3+ and three equivalent Au1- atoms.

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Materials Data on LuTiClO3 by Materials Project

LuTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a 3-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. There are one shorter (2.76 Å) and two longer (2.90 Å) Lu–Cl bond lengths. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLuTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.

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Materials Data on YLu3Cr4O16 by Materials Project

Lu3YCr4O16 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.41 Å) Lu–O bond lengths. 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 2.27–2.41 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.44 Å) Y–O bond lengths. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. In the third Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. All Cr–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Lu3+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Lu3+ and one Cr5+ atom.

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Materials Data on LuFeO3 by Materials Project

LuFeO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.33 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.46 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OLu3Fe tetrahedra, corners with two equivalent OLuFe3 trigonal pyramids, edges with three equivalent OLu3Fe tetrahedra, and edges with two equivalent OLuFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Fe3+ atom to form distorted OLu3Fe tetrahedra that share corners with ten OLu3Fe tetrahedra, corners with four equivalent OLuFe3 trigonal pyramids, edges with three equivalent OLu3Fe tetrahedra, and an edgeedge with one OLuFe3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form OLuFe3 trigonal pyramids that share corners with six equivalent OLu3Fe tetrahedra, corners with six equivalent OLuFe3 trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six equivalent OLu3Fe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra.

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Materials Data on LuSeO3F by Materials Project

LuSeO3F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Lu3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing LuO5F2 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.22–2.35 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) Lu–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Lu3+ atoms.

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Materials Data on Lu2B6Os by Materials Project

Lu2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.68–2.78 Å. In the second Lu3+ site, Lu3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.56–2.59 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.32–2.38 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.82 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.78 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. The B–B bond length is 2.08 Å.

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Materials Data on Lu2TiCuO6 by Materials Project

Lu2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.57 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.58 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There is two shorter (1.91 Å) and three longer (2.04 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with seven OLu3Cu tetrahedra and edges with three equivalent OLu2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Lu3+ and three equivalent Cu2+ atoms to form OLu2Cu3 trigonal bipyramids that share corners with six equivalent OLu2Cu3 trigonal bipyramids and edges with six OLu3Cu tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with seven OLu3Cu tetrahedra and edges with three equivalent OLu2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ti4+ atom.

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Materials Data on CaLuMn2O6 by Materials Project

CaLuMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.66 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 2.21–2.66 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Lu3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Lu3+, and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Lu3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Lu3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaLuMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaLuMn2 tetrahedra. In the seventh O2- site, O2- is bonded to one Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaLuMn2 tetrahedra. In the eighth O2- site, O2- is bonded to one Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaLuMn2 tetrahedra.

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Materials Data on Lu4Zr3O12 by Materials Project

Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.51 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form OLu3Zr tetrahedra that share corners with six OLu2Zr2 tetrahedra and edges with three OLu3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing OLu3Zr tetrahedra.

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DOE OSTI2020

Materials Data on Lu2PbS4 by Materials Project

Lu2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Lu–S bond distances ranging from 2.67–2.72 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Lu–S bond distances ranging from 2.64–2.72 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.07–3.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Co19P12 by Materials Project

Lu5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.79 Å. In the second Lu3+ site, Lu3+ is bonded to six P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with four equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent LuP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. There are a spread of Lu–P bond distances ranging from 2.81–2.84 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four LuP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three LuP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.31 Å) Co–P bond lengths. In the second Co+1.11+ site, Co+1.11+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.22 Å) and four longer (2.57 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three LuP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.20–2.33 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight LuP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent LuP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.19–2.22 Å. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.14 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Lu3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuHSe by Materials Project

LuHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Lu–H bond lengths are 2.17 Å. All Lu–Se bond lengths are 2.90 Å. H1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms. Se2- is bonded to six equivalent Lu3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeLu6 pentagonal pyramids.

36 MATERIALS SCIENCE↗