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Materials Data on LuSeClO3 by Materials Project

LuSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing LuCl2O5 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.15–2.32 Å. There are one shorter (2.69 Å) and one longer (2.74 Å) Lu–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 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 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSBr by Materials Project

LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing LuS4Br2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.67 Å) and two longer (2.69 Å) Lu–S bond lengths. Both Lu–Br bond lengths are 2.77 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Lu3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLu2O4 by Materials Project

CaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.80 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.14–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OCa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Lu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLu2CuO5 by Materials Project

Lu2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 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 corners with four equivalent LuO7 pentagonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 trigonal bipyramids, a faceface with one LuO7 pentagonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.24–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent CuO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.21–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Lu3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(LuS2)2 by Materials Project

Ca(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight LuS6 octahedra, edges with five LuS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Ca–S bond distances ranging from 2.86–2.99 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six LuS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–S bond distances ranging from 2.67–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four LuS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–S bond distances ranging from 2.66–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form SCa2Lu3 square pyramids that share corners with two equivalent SCa3Lu2 square pyramids, corners with two equivalent SCa2Lu3 trigonal bipyramids, edges with five SCa2Lu3 square pyramids, and edges with three equivalent SCa2Lu3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SCa3Lu2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuZr3F15 by Materials Project

LuZr3F15 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 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.30 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.28 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.27 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.06 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.28 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.05 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LuP5O14 by Materials Project

LuP5O14 crystallizes in the monoclinic C2/c 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 a spread of Lu–O bond distances ranging from 2.29–2.33 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 2.24–2.38 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ 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 distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3B5O12 by Materials Project

Lu3B5O12 crystallizes in the orthorhombic Pmna 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 a spread of Lu–O bond distances ranging from 2.16–2.62 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 2.19–2.43 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.51 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3LuSi2O7 by Materials Project

Na3LuSi2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, corners with two equivalent NaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.25 Å. 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 three equivalent NaO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with six equivalent NaO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSeO3F by Materials Project

LuSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.63 Å. Both Lu–F bond lengths are 2.16 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three 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 1-coordinate geometry to three equivalent Lu3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Te5O13 by Materials Project

Lu2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Lu2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.34 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 2.24–2.70 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.49 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.15 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.47 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.52 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Lu3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLu3F10 by Materials Project

RbLu3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.98 Å) and four longer (3.01 Å) Rb–F bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.12–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.14–2.41 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Lu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSBr by Materials Project

LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 32°. Both Lu–S bond lengths are 2.45 Å. There are two shorter (2.93 Å) and two longer (3.10 Å) Lu–Br bond lengths. S2- is bonded in a water-like geometry to two equivalent Lu3+ atoms. Br1- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing BrLu4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSeO3F by Materials Project

LuSeO3F crystallizes in the triclinic P-1 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 2.24–2.37 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 (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Se4+ atom. In the third 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4B3C4 by Materials Project

Lu4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Lu4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.45–2.67 Å. In the second Lu3+ site, Lu3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.22–2.49 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the second B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.47 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Lu3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CLu5B octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second C+3.75- site, C+3.75- is bonded to five Lu3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CLu5B octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2CCl2 by Materials Project

Lu2CCl2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Lu2CCl2 sheets oriented in the (0, 0, 1) direction. Lu3+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing LuC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–C bond lengths are 2.46 Å. All Lu–Cl bond lengths are 2.71 Å. C4- is bonded to six equivalent Lu3+ atoms to form edge-sharing CLu6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(LuSe2)2 by Materials Project

EuLu2Se4 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 Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Lu–Se bond distances ranging from 2.78–2.84 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 47–62°. There are a spread of Lu–Se bond distances ranging from 2.76–2.84 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.15–3.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Eu2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Eu2+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Lu3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SeEu2Lu3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3LuSe6 by Materials Project

LuCe3Se6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share edges with two equivalent LuSe6 octahedra and edges with four equivalent CeSe7 pentagonal bipyramids. There are two shorter (2.78 Å) and four longer (2.80 Å) Lu–Se bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent CeSe7 pentagonal bipyramids and edges with two equivalent LuSe6 octahedra. There are two shorter (2.68 Å) and four longer (2.82 Å) Lu–Se bond lengths. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.31 Å. In the second Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share a cornercorner with one LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with two equivalent CeSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ce–Se bond distances ranging from 2.89–3.11 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.19 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu2 trigonal bipyramids that share corners with two equivalent SeCe4Lu square pyramids, corners with nine SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, an edgeedge with one SeCe4Lu square pyramid, edges with four SeCe3Lu2 trigonal bipyramids, and edges with two equivalent SeCe3Lu trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu2 trigonal bipyramids that share corners with eight SeCe3Lu2 trigonal bipyramids, corners with three equivalent SeCe3Lu trigonal pyramids, edges with four equivalent SeCe4Lu square pyramids, and edges with three SeCe3Lu2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Lu3+ and four Ce3+ atoms to form distorted SeCe4Lu square pyramids that share a cornercorner with one SeCe4Lu square pyramid, corners with six SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, edges with two equivalent SeCe4Lu square pyramids, and edges with six SeCe3Lu2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu trigonal pyramids that share corners with two equivalent SeCe4Lu square pyramids, corners with seven SeCe3Lu2 trigonal bipyramids, corners with three equivalent SeCe3Lu trigonal pyramids, edges with two equivalent SeCe3Lu2 trigonal bipyramids, and a faceface with one SeCe5 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the sixth Se2- site, Se2- is bonded to five Ce3+ atoms to form distorted SeCe5 trigonal bipyramids that share corners with four equivalent SeCe4Lu square pyramids, corners with five SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, an edgeedge with one SeCe4Lu square pyramid, edges with five SeCe3Lu2 trigonal bipyramids, and a faceface with one SeCe3Lu trigonal pyramid.

36 MATERIALS SCIENCE↗