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DOE OSTI2020

Materials Data on LuTa3O9 by Materials Project

LuTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.75 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 two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Ta5+ atoms.

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Materials Data on Lu2Co2O7 by Materials Project

Lu2Co2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded to eight O2- atoms to form distorted LuO8 hexagonal bipyramids that share edges with six equivalent LuO8 hexagonal bipyramids and edges with six equivalent CoO6 octahedra. There are two shorter (2.11 Å) and six longer (2.38 Å) Lu–O bond lengths. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with six equivalent LuO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Co–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form corner-sharing OLu4 tetrahedra.

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Materials Data on LuBiO3 by Materials Project

LuBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with nine equivalent BiO6 pentagonal pyramids, edges with three equivalent LuO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. There are three shorter (2.20 Å) and three longer (2.29 Å) Lu–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with nine equivalent LuO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one LuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are three shorter (2.38 Å) and three longer (2.44 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 Rb3LuO3 by Materials Project

Rb3LuO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with five equivalent LuO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.44 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.19 Å. Lu3+ is bonded to four O2- atoms to form LuO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one LuO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Lu3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Lu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom.

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Materials Data on K2LuPCO7 by Materials Project

K2LuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.23 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.28 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Lu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Lu3+, and one P5+ atom.

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Materials Data on Lu2P4O13 by Materials Project

Lu2P4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.73 Å. There are two 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 1.50–1.61 Å. In the second 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 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. 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 1-coordinate geometry to two equivalent Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom.

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Materials Data on LuP5O14 by Materials Project

LuP5O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.41 Å. There are three 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 1.47–1.59 Å. In the second 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 third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom.

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Materials Data on LuScO3 by Materials Project

LuScO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.87 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two Sc3+ atoms to form distorted corner-sharing OLu2Sc2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and two Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and two Sc3+ atoms.

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Materials Data on ErLuO3 by Materials Project

LuErO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Lu–O bond distances ranging from 2.18–2.25 Å. Er3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.20 Å) and one longer (2.35 Å) Er–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Er3+ atoms to form distorted corner-sharing OEr2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Er3+ atom.

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Materials Data on BaLu2O4 by Materials Project

BaLu2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.08 Å. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Lu–O bond distances ranging from 2.17–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Lu4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Lu3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.

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Materials Data on LuCuSi by Materials Project

LuCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing LuSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Lu–Si bond lengths are 2.98 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Lu3+ and three equivalent Cu1+ atoms.

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Materials Data on Lu2CdS4 by Materials Project

Lu2CdS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent CdS4 tetrahedra and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.69 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cd–S bond lengths are 2.58 Å. S2- is bonded to three equivalent Lu3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SLu3Cd trigonal pyramids.

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Materials Data on Lu2Ge2O7 by Materials Project

Lu2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent LuO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.51 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent LuO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ge4+ atom.

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Materials Data on LiLuPt2 by Materials Project

LiLuPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Li–Pt bond lengths are 2.82 Å. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Lu–Pt bond lengths are 2.82 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Lu3+ atoms.

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Materials Data on LuAlB4 by Materials Project

LuAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.73 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.27–2.36 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 Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.

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Materials Data on LuCl3 by Materials Project

LuCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two LuCl3 ribbons oriented in the (0, 0, 1) direction. Lu3+ is bonded to six equivalent Cl1- atoms to form distorted face-sharing LuCl6 pentagonal pyramids. All Lu–Cl bond lengths are 2.61 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Lu3+ atoms.

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Materials Data on LuUTc2 by Materials Project

ULuTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All U–Tc bond lengths are 2.91 Å. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Lu–Tc bond lengths are 2.91 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent U3+ and four equivalent Lu3+ atoms.

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Materials Data on LuNiB4 by Materials Project

LuNiB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.54–2.69 Å. Ni3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ni–B bond distances ranging from 2.19–2.29 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 Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.72–1.80 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ni3+, and three B+1.50- atoms. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.

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