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DOE OSTI2020

Materials Data on Lu2Be2GeO7 by Materials Project

Be2Lu2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.55 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Be2+ and two equivalent Lu3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Lu3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Lu3+, and one Ge4+ atom.

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Materials Data on KLuTa2O7 by Materials Project

KLuTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share edges with two equivalent KO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.56–2.76 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.08–2.72 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+ and two equivalent Lu3+ atoms to form distorted corner-sharing OK2Lu2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Lu3+, and two Ta5+ atoms.

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Materials Data on La3LuBeS7 by Materials Project

BeLuLa3S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.14 Å) and one longer (2.16 Å) Be–S bond lengths. Lu3+ is bonded to six equivalent S2- atoms to form face-sharing LuS6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) Lu–S bond lengths. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.53 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and four equivalent La3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms.

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Materials Data on Sr2LuNbO6 by Materials Project

Sr2LuNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent NbO6 octahedra. All Sr–O bond lengths are 2.95 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.16 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Nb5+ atom.

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Materials Data on Lu4NiB13 by Materials Project

Lu4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Lu–B bond distances ranging from 2.51–2.87 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.15 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Lu3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.08 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Lu3+ and three B+1.15- atoms. There is two shorter (1.76 Å) and one longer (1.86 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Lu3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.80 Å.

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Materials Data on Li3Lu3(TeO6)2 by Materials Project

Li3Lu3Te2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–O bond lengths are 1.88 Å. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.42 Å) Lu–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.95 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Lu3+, and one Te6+ atom.

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Materials Data on BaCaLu2F10 by Materials Project

BaCaLu2F10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Ba–F bond lengths are 2.73 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.28 Å) and four longer (2.46 Å) Ca–F bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.14–2.31 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Lu3+ atom. In the third F1- site, F1- is bonded to one Ba2+, one Ca2+, and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing FBaCaLu2 tetrahedra.

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Materials Data on LuH3 by Materials Project

LuH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Lu3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Lu–H bond distances ranging from 2.06–2.40 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms. In the second H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Lu3+ atoms. In the third H1- site, H1- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted corner, edge, and face-sharing HLu4 tetrahedra.

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Materials Data on LuB2C by Materials Project

LuB2C crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Lu–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) B–C bond length. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.60 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Lu3+ and three B atoms.

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Materials Data on K2RbLuCl6 by Materials Project

(K)2RbLuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbLuCl6 framework. In the RbLuCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.10 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.58 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one Lu3+ atom.

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Materials Data on KLu(NbCl3)6 by Materials Project

KLuNb6Cl18 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent LuCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.50–3.58 Å. Lu3+ is bonded to six Cl1- atoms to form LuCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.59 Å) and three longer (2.65 Å) Lu–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one LuCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one LuCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Nb+2.33+ atom.

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Materials Data on Rb2LuAuCl6 by Materials Project

Rb2LuAuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LuCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.78 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.58 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.76 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Lu3+, and one Au1+ atom.

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Materials Data on LuBiO3 by Materials Project

LuBiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent LuO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 37°. There are three shorter (2.18 Å) and three longer (2.28 Å) Lu–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent BiO6 pentagonal pyramids, edges with three equivalent LuO6 octahedra, and a faceface with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.34 Å) and three longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Lu3+ and two equivalent Bi3+ atoms.

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Materials Data on Na3LuCl6 by Materials Project

(Na)2NaLuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaLuCl6 framework. In the NaLuCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.69 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Lu3+ atom.

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Materials Data on Lu2Mn3Si5 by Materials Project

Lu2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.76–3.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–Si bond distances ranging from 2.35–2.39 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.37 Å) and two longer (2.64 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Lu3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.66 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+, four equivalent Mn2+, and two equivalent Si+2.40- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Si–Si bond lengths.

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Materials Data on CaLuMn2O6 by Materials Project

CaLuMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.51 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Lu3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Mn+3.50+ atoms to form distorted OLu2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OLu2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OLu2Mn2 trigonal pyramids.

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Materials Data on LuCrB4 by Materials Project

LuCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.57–2.71 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.32 Å. There are a spread of Cr–B bond distances ranging from 2.23–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Cr3+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Cr3+, and three B+1.50- atoms.

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Materials Data on Nd3Lu2(GaO4)3 by Materials Project

Lu2Nd3(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Lu–O bond lengths are 2.20 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.57 Å) Nd–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Nd3+, and one Ga3+ atom.

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