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DOE OSTI2020

Materials Data on Ca(LuTe2)2 by Materials Project

Ca(LuTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent LuTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (3.13 Å) and four longer (3.19 Å) Ca–Te bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.99 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 LuTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six LuTe6 octahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Lu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form a mixture of corner and edge-sharing TeCa2Lu3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Lu3+ atoms.

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Materials Data on CsLu3F10 by Materials Project

CsLu3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. All Cs–F bond lengths are 3.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.33 Å. 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 2.15–2.49 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 2.13–2.29 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms.

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Materials Data on Sr(LuS2)2 by Materials Project

SrLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.27 Å. 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 48–61°. There are a spread of Lu–S bond distances ranging from 2.66–2.73 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 48–61°. There are a spread of Lu–S bond distances ranging from 2.65–2.73 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 trigonal bipyramids.

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Materials Data on Ba(LuSe2)2 by Materials Project

Ba(LuSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.49 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. 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 corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.81–2.89 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.

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Materials Data on Lu2ReB6 by Materials Project

Lu2ReB6 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 10-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.71–2.80 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. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.34–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.82–1.93 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.79 Å) and two 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 Re6+, and three B2- atoms. The B–B bond length is 1.82 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms.

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Materials Data on Lu2SeO2 by Materials Project

Lu2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Lu–Se bond lengths are 2.92 Å. There are one shorter (2.23 Å) and three longer (2.24 Å) Lu–O bond lengths. Se2- is bonded to six equivalent Lu3+ atoms to form distorted SeLu6 octahedra that share corners with twelve equivalent OLu4 tetrahedra, edges with six equivalent SeLu6 octahedra, and edges with six equivalent OLu4 tetrahedra. O2- is bonded to four equivalent Lu3+ atoms to form OLu4 tetrahedra that share corners with six equivalent SeLu6 octahedra, corners with six equivalent OLu4 tetrahedra, edges with three equivalent SeLu6 octahedra, and edges with three equivalent OLu4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°.

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Materials Data on Lu2MgSe4 by Materials Project

MgLu2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven Se2- atoms to form distorted MgSe7 pentagonal bipyramids that share corners with eight LuSe6 octahedra, edges with five LuSe6 octahedra, edges with two equivalent MgSe7 pentagonal bipyramids, and faces with two equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–65°. There are a spread of Mg–Se bond distances ranging from 2.79–3.17 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with six LuSe6 octahedra, and an edgeedge with one MgSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Lu–Se bond distances ranging from 2.77–2.90 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with four LuSe6 octahedra, and edges with four equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Lu–Se bond distances ranging from 2.79–2.83 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Lu3+ atoms to form a mixture of corner and edge-sharing SeLu2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeLu3Mg2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form SeLu3Mg2 square pyramids that share corners with two equivalent SeLu2Mg3 square pyramids, corners with two equivalent SeLu3Mg2 trigonal bipyramids, edges with five SeLu3Mg2 square pyramids, and edges with three equivalent SeLu3Mg2 trigonal bipyramids.

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Materials Data on CsLu2Cl7 by Materials Project

CsLu2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–3.76 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–Cl bond distances ranging from 2.66–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–Cl bond distances ranging from 2.67–2.71 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Lu3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Lu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms.

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Materials Data on BaLu2NiO5 by Materials Project

Lu2BaNiO5 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 2.69–3.23 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 NiO5 trigonal bipyramids, a faceface with one LuO7 pentagonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.27–2.35 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 NiO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.26–2.33 Å. Ni2+ is bonded to five O2- atoms to form NiO5 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 Ni–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Lu3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Ni octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Ni2+ atom.

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Materials Data on Lu5Re2C7 by Materials Project

Lu5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C+3.14- atoms to form distorted LuC5 square pyramids that share corners with five equivalent LuC5 square pyramids, corners with two equivalent ReC4 trigonal pyramids, edges with two equivalent LuC6 octahedra, edges with four equivalent LuC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are a spread of Lu–C bond distances ranging from 2.33–2.50 Å. In the second Lu3+ site, Lu3+ is bonded to six C+3.14- atoms to form LuC6 octahedra that share corners with four equivalent ReC4 trigonal pyramids, edges with two equivalent LuC6 octahedra, edges with eight equivalent LuC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are four shorter (2.42 Å) and two longer (2.61 Å) Lu–C bond lengths. Re+3.50+ is bonded to four C+3.14- atoms to form distorted ReC4 trigonal pyramids that share corners with two equivalent LuC6 octahedra, corners with four equivalent LuC5 square pyramids, corners with four equivalent ReC4 trigonal pyramids, an edgeedge with one LuC6 octahedra, and edges with four equivalent LuC5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.05 Å) and two longer (2.13 Å) Re–C bond lengths. There are four inequivalent C+3.14- sites. In the first C+3.14- site, C+3.14- is bonded to five Lu3+ and one C+3.14- atom to form a mixture of edge and corner-sharing CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The C–C bond length is 1.36 Å. In the second C+3.14- site, C+3.14- is bonded in a linear geometry to two equivalent C+3.14- atoms. In the third C+3.14- site, C+3.14- is bonded to four Lu3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CLu4Re2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C+3.14- site, C+3.14- is bonded to four equivalent Lu3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CLu4Re2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°.

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Materials Data on BaLu2F8 by Materials Project

BaLu2F8 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 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.13 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.62 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 2.17–2.29 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded to two Ba2+ and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Lu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms.

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Materials Data on LuCo3P2 by Materials Project

LuCo3P2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first 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 two shorter (2.80 Å) and four longer (2.91 Å) Lu–P bond lengths. In the second Lu3+ site, Lu3+ is bonded to six P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with four LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two LuP6 pentagonal pyramids, edges with seven CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. There are a spread of Lu–P bond distances ranging from 2.77–2.84 Å. There are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.24 Å) and four longer (2.51 Å) Co–P bond lengths. In the second Co1+ site, Co1+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.22 Å) Co–P bond lengths. In the third Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent LuP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent LuP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.22 Å) Co–P bond lengths. In the fourth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent LuP6 pentagonal pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent LuP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.21–2.29 Å. In the fifth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six LuP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with four LuP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.35 Å. In the sixth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent LuP6 pentagonal pyramids, corners with eleven 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 2.22–2.32 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Lu3+ and five Co1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Lu3+ and five Co1+ atoms.

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Materials Data on Lu3Co2Si3 by Materials Project

Lu3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five Si4- atoms to form LuSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent LuSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Lu–Si bond distances ranging from 2.82–3.12 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.87–3.24 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent LuSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent LuSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.32–2.54 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Lu3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Lu3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.61 Å.

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Materials Data on LuH2ClO2 by Materials Project

LuH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LuH2O2Cl sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.37 Å. Both Lu–Cl bond lengths are 2.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Lu3+ atoms.

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Materials Data on Lu10Mn13C18 by Materials Project

(Lu5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Lu5(Mn2C3)3 framework. In the Lu5(Mn2C3)3 framework, there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight C+3.11- atoms. There are four shorter (2.41 Å) and four longer (2.57 Å) Lu–C bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent C+3.11- atoms to form distorted corner-sharing LuC6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.60 Å) Lu–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.04 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Lu3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CLu4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.

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Materials Data on Lu2S3 by Materials Project

Lu2S3 is Stibnite structured and 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 seven S2- atoms to form a mixture of distorted corner and edge-sharing LuS7 pentagonal bipyramids. There are a spread of Lu–S bond distances ranging from 2.69–2.77 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Lu–S bond distances ranging from 2.76–2.81 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms.

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DOE OSTI2020

Materials Data on Na2LuC2O6F by Materials Project

Na2LuC2O6F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. The Na–F bond length is 2.46 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. 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 2.20–2.41 Å. There are one shorter (2.20 Å) and one longer (2.24 Å) Lu–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Lu3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2MgS4 by Materials Project

MgLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four LuS6 octahedra, edges with four LuS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are three shorter (2.62 Å) and two longer (2.67 Å) Mg–S bond lengths. 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 two equivalent MgS5 square pyramids, edges with six LuS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–S bond distances ranging from 2.66–2.77 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 two equivalent MgS5 square pyramids, edges with four LuS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–S bond distances ranging from 2.62–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SLu2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form SLu3Mg2 square pyramids that share corners with two equivalent SLu2Mg3 square pyramids and edges with five SLu3Mg2 square pyramids.

36 MATERIALS SCIENCE↗