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DOE OSTI2020

Materials Data on Lu2Ru2O7 by Materials Project

Lu2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.41 Å) Lu–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Ru2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra.

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Materials Data on RbLuP2O7 by Materials Project

RbLuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.54 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–50°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Lu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Lu3+, and one P5+ atom.

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Materials Data on KLuP2O7 by Materials Project

KLuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.48 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–52°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Lu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Lu3+, and one P5+ atom.

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Materials Data on Ba3Lu(BO2)9 by Materials Project

LuBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (2.91 Å) Ba–O bond lengths. Lu3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Lu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.

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Materials Data on LiLuF4 by Materials Project

LiLuF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. All Li–F bond lengths are 1.93 Å. 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 two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Lu3+ atoms.

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Materials Data on NaLuP2O7 by Materials Project

NaLuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.99 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.13–2.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom.

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Materials Data on SrLuCuSe3 by Materials Project

SrCuLuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.60 Å. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.81 Å) and four longer (2.83 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Lu3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Lu3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LuP2H4NO7 by Materials Project

LuP2O7NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one LuP2O7 framework. In the LuP2O7 framework, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one 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 one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

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Materials Data on LuOs3 by Materials Project

LuOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent Os1- atoms to form a mixture of face and corner-sharing LuOs12 cuboctahedra. There are six shorter (2.85 Å) and six longer (2.86 Å) Lu–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Lu3+ atoms.

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Materials Data on LuNiC2 by Materials Project

LuNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.58 Å) and four longer (2.62 Å) Lu–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.

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Materials Data on LuTlS2 by Materials Project

LuTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form edge-sharing LuS6 octahedra. All Lu–S bond lengths are 2.71 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.25 Å. S2- is bonded to three equivalent Lu3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SLu3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LuFeC2 by Materials Project

LuFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.55 Å) and four longer (2.63 Å) Lu–C bond lengths. Fe3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Fe–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.41 Å.

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Materials Data on LuTlSe2 by Materials Project

LuTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Se2- atoms to form LuSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent LuSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Lu–Se bond lengths are 2.84 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent LuSe6 octahedra, edges with six equivalent LuSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–Se bond lengths are 3.33 Å. Se2- is bonded to three equivalent Lu3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeLu3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LuCoC2 by Materials Project

LuCoC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.58 Å) and four longer (2.59 Å) Lu–C bond lengths. Co2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.91 Å) and two longer (1.97 Å) Co–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.

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Materials Data on LuCuS2 by Materials Project

LuCuS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.75 Å) Lu–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are one shorter (2.29 Å) and three longer (2.36 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and one Cu1+ atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent SLu3Cu3 octahedra, corners with six equivalent SLu3Cu trigonal pyramids, and edges with three equivalent SLu3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–70°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with six equivalent SLu3Cu trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu trigonal pyramids.

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Materials Data on LuOs2 by Materials Project

LuOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are nine shorter (3.11 Å) and three longer (3.12 Å) Lu–Os bond lengths. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Lu3+ and six equivalent Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsLu6Os6 cuboctahedra. All Os–Os bond lengths are 2.70 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Lu3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsLu6Os6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.75 Å) Os–Os bond lengths.

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Materials Data on Lu2(CN2)3 by Materials Project

Lu2(CN2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent N3- atoms to form distorted edge-sharing LuN6 pentagonal pyramids. There are three shorter (2.28 Å) and three longer (2.34 Å) Lu–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one C4+ atom.

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Materials Data on Lu2Si5Ir3 by Materials Project

Lu2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 1-coordinate geometry to ten Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.93–3.27 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.44 Å) and two longer (2.56 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.32–2.44 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent Lu3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Ir+4.67+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Ir+4.67+ atoms.

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