cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272691
title: Materials Data on Fe3(SnS4)2 by Materials Project

description: Fe3(SnS4)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.44 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are two shorter (2.27 Å) and two longer (2.37 Å) Fe–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.67+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe+2.67+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1272692
title: Materials Data on RbTiBr3 by Materials Project

description: RbTiBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent TiBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent TiBr6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.74 Å) and six longer (3.92 Å) Rb–Br bond lengths. Ti2+ is bonded to six equivalent Br1- atoms to form TiBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent TiBr6 octahedra. All Ti–Br bond lengths are 2.68 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1272693
title: Materials Data on Mo12PH24C6N3O40 (SG:148) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272694
title: Materials Data on Er2Mn3Si5 by Materials Project

description: Er2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.77–3.09 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 2.36–2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.38 Å) and two longer (2.63 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 10-coordinate geometry to four equivalent Er3+ and four equivalent Mn2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.50 Å) and two longer (2.70 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Er3+, four Mn2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1272695
title: Materials Data on Sm3Ge5 by Materials Project

description: Sm3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.46 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.02–3.48 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms.
DOI: 10.17188/1272696
title: Materials Data on KCaF3 by Materials Project

description: KCaF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.27 Å) and four longer (2.28 Å) Ca–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.
DOI: 10.17188/1272697
title: Materials Data on AlB2 by Materials Project

description: AlB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Al is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. All Al–B bond lengths are 2.39 Å. B is bonded in a 9-coordinate geometry to six equivalent Al and three equivalent B atoms. All B–B bond lengths are 1.74 Å.
DOI: 10.17188/1272698
title: Materials Data on Na3AlH6 by Materials Project

description: Na3AlH6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.26–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.41–2.60 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.22–2.52 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.76–1.79 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded to four Na1+ and one Al3+ atom to form distorted face-sharing HNa4Al square pyramids. In the second H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.
DOI: 10.17188/1272699
title: Materials Data on LiAlO2 by Materials Project

description: LiAlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.13 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Al–O bond lengths are 1.93 Å. O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272700
title: Materials Data on CdS by Materials Project

description: CdS is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Cd–S bond lengths. S2- is bonded to four equivalent Cd2+ atoms to form corner-sharing SCd4 tetrahedra.
DOI: 10.17188/1272703
title: Materials Data on TmAlSi by Materials Project

description: TmAlSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to four equivalent Al and five equivalent Si atoms. All Tm–Al bond lengths are 3.14 Å. There are a spread of Tm–Si bond distances ranging from 2.88–3.01 Å. Al is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Si atoms. All Al–Si bond lengths are 2.65 Å. Si is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Al atoms.
DOI: 10.17188/1272704
title: Materials Data on TbMn12 by Materials Project

description: TbMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Tb–Mn bond distances ranging from 3.00–3.17 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tb and ten Mn atoms to form a mixture of corner, edge, and face-sharing MnTb2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.56 Å. In the second Mn site, Mn is bonded to two equivalent Tb and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.54–2.70 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to one Tb and thirteen Mn atoms. There are one shorter (2.31 Å) and four longer (2.84 Å) Mn–Mn bond lengths.
DOI: 10.17188/1272705
title: Materials Data on Rb2Cr2Cd(H2O5)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272706
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.00 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ti–O bond distances ranging from 1.83–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1272707
title: Materials Data on Cs2Cr4Cd(HO4)4 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272708
title: Materials Data on Li3Fe3(SnO5)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272709
title: Materials Data on SrLi2Ta2O7 by Materials Project

description: Li2SrTa2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.71 Å) Li–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.82 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Sr2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to four equivalent Li1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLi4Ta trigonal bipyramids.
DOI: 10.17188/1272710
title: Materials Data on KNdGeS4 by Materials Project

description: KNdGeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.68 Å. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with two equivalent NdS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent NdS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.88–3.05 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one NdS7 pentagonal bipyramid and edges with three equivalent NdS7 pentagonal bipyramids. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Nd3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Nd3+, and one Ge4+ atom.
DOI: 10.17188/1272711
title: Materials Data on K2Cr4Co(HO4)4 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272712
title: Materials Data on TbCuS2 by Materials Project

description: TbCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with four equivalent TbS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent TbS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Tb–S bond distances ranging from 2.78–3.02 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent TbS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent TbS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1272713
title: Materials Data on Yb3Re by Materials Project

description: Yb3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Yb and four equivalent Re atoms to form a mixture of distorted edge, corner, and face-sharing YbYb4Re4 tetrahedra. All Yb–Yb bond lengths are 3.14 Å. All Yb–Re bond lengths are 3.14 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Re atoms. All Yb–Re bond lengths are 3.62 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.
DOI: 10.17188/1272714
title: Materials Data on H2 by Materials Project

description: H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1272715
title: Materials Data on FeBiSbS4 by Materials Project

description: FeBiSbS4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.36 Å. Bi3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.23 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.58–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+, two equivalent Bi3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1272716
title: Materials Data on GdSi by Materials Project

description: GdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Gd–Si bond distances ranging from 2.99–3.18 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Gd and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å.
DOI: 10.17188/1272717
title: Materials Data on CsCeSiSe4 by Materials Project

description: CsCeSiSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.04 Å. Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent CeSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 3.03–3.18 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one CeSe7 pentagonal bipyramid and edges with three equivalent CeSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ce3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Ce3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and one Si4+ atom.
DOI: 10.17188/1272718
title: Materials Data on SrLuCuSe3 by Materials Project

description: 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°.