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DOE OSTI2020

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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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.

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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.

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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.

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Materials Data on Sr(LuSe2)2 by Materials Project

Sr(LuSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.44 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–Se bond distances ranging from 2.77–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu3 trigonal bipyramids.

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Materials Data on Ba(LuTe2)2 by Materials Project

Ba(LuTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.73 Å. 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 octahedra tilt angles range from 47–57°. There are a spread of Lu–Te bond distances ranging from 3.02–3.11 Å. 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 octahedra tilt angles range from 47–57°. There are a spread of Lu–Te bond distances ranging from 3.00–3.09 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Lu3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Lu3 trigonal bipyramids.

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Materials Data on Rb2LuSi4O10F by Materials Project

Rb2LuSi4O10F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.98–3.37 Å. The Rb–F bond length is 3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.35 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.95–3.47 Å. The Rb–F bond length is 3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.99–3.48 Å. The Rb–F bond length is 3.20 Å. Lu3+ is bonded to four O2- and two F1- atoms to form LuO4F2 octahedra that share corners with two equivalent LuO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. There are one shorter (2.17 Å) and one longer (2.22 Å) Lu–F bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is one shorter (1.59 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Lu3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Lu3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Lu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Lu3+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Lu3+ atoms.

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DOE OSTI2020

Materials Data on CaLu2(GeO3)4 by Materials Project

CaLu2(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.40 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.28 Å) and four longer (2.39 Å) Lu–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent LuO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Lu3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuBPt2 by Materials Project

LuPt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Lu3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of distorted face, edge, and corner-sharing LuB4Pt8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.09 Å) Lu–Pt bond lengths. All Lu–B bond lengths are 2.96 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent Lu3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.08 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LuCl6 by Materials Project

Rb3LuCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.64 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.67 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.57 Å) and four longer (2.60 Å) Lu–Cl bond lengths. In the second Lu3+ site, Lu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Lu–Cl bond distances ranging from 2.59–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Lu3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2N3 by Materials Project

Lu2N3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing LuN6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Lu–N bond lengths are 2.29 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing LuN6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Lu–N bond distances ranging from 2.24–2.32 Å. N2- is bonded to four Lu3+ atoms to form a mixture of distorted edge and corner-sharing NLu4 tetrahedra.

36 MATERIALS SCIENCE↗