cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272615
title: Materials Data on Li2CuSnO4 by Materials Project

description: Li2CuSnO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are two shorter (2.10 Å) and four longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.16 Å) and two longer (2.50 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are four shorter (2.03 Å) and two longer (2.50 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLi3CuSn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272616
title: Materials Data on La2MgTiO6 by Materials Project

description: MgLa2TiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. All Mg–O bond lengths are 2.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Ti4+ atom to form distorted corner-sharing OLa2MgTi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ti4+ atom.
DOI: 10.17188/1272617
title: Materials Data on EuTl(MoO4)2 (SG:60) 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: 10.17188/1272618
title: Materials Data on BN by Materials Project

description: BN is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two BN sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.45 Å. N3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
DOI: 10.17188/1272620
title: Materials Data on Sb2RuC6(OF2)6 by Materials Project

description: Ru(CO)6(SbF6)2 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two ruthenium molecules, and four SbF6 clusters. In each SbF6 cluster, Sb3- is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom.
DOI: 10.17188/1272621
title: Materials Data on Tb2Mn3Si5 by Materials Project

description: Tb2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.80–3.12 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 46°. There are a spread of Mn–Si bond distances ranging from 2.37–2.43 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.62 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 Tb3+ 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 Tb3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.51 Å) and two longer (2.73 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 Tb3+, four Mn2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1272622
title: Materials Data on C by Materials Project

description: C is rhombohedral graphite-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.42 Å.
DOI: 10.17188/1272623
title: Materials Data on Ho2O3 by Materials Project

description: Ho2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–O bond lengths are 2.29 Å. O2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo4 trigonal pyramids.
DOI: 10.17188/1272624
title: Materials Data on AgI by Materials Project

description: AgI is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one AgI sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.92 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Ag1+ atoms.
DOI: 10.17188/1272625
title: Materials Data on Li(Sn3Pd)2 by Materials Project

description: Li(PdSn3)2 is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted q6 geometry to two equivalent Pd and eight equivalent Sn atoms. Both Li–Pd bond lengths are 2.85 Å. All Li–Sn bond lengths are 2.99 Å. Pd is bonded in a 9-coordinate geometry to one Li and eight Sn atoms. There are four shorter (2.82 Å) and four longer (2.97 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Pd atoms.
DOI: 10.17188/1272626
title: Materials Data on ErCuPbSe3 by Materials Project

description: ErCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Er–Se bond distances ranging from 2.84–2.88 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.52 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and three equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1272627
title: Materials Data on TbCuPbSe3 by Materials Project

description: TbCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent TbSe6 octahedra, corners with six equivalent PbSe7 pentagonal bipyramids, edges with two equivalent TbSe6 octahedra, edges with four equivalent PbSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tb–Se bond distances ranging from 2.87–2.91 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent PbSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with four equivalent TbSe6 octahedra, and edges with three equivalent PbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.44–2.52 Å. Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with six equivalent TbSe6 octahedra, corners with three equivalent CuSe4 tetrahedra, edges with four equivalent TbSe6 octahedra, edges with two equivalent PbSe7 pentagonal bipyramids, edges with three equivalent CuSe4 tetrahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–69°. There are a spread of Pb–Se bond distances ranging from 3.14–3.37 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tb3+, one Cu1+, and three equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tb3+, one Cu1+, and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Tb3+, two equivalent Cu1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1272628
title: Materials Data on HoCuPbSe3 by Materials Project

description: HoCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with six equivalent PbSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, edges with four equivalent PbSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ho–Se bond distances ranging from 2.84–2.88 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent PbSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with four equivalent HoSe6 octahedra, and edges with three equivalent PbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.44–2.52 Å. Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with six equivalent HoSe6 octahedra, corners with three equivalent CuSe4 tetrahedra, edges with four equivalent HoSe6 octahedra, edges with two equivalent PbSe7 pentagonal bipyramids, edges with three equivalent CuSe4 tetrahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–66°. There are a spread of Pb–Se bond distances ranging from 3.15–3.29 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ho3+, one Cu1+, and three equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ho3+, one Cu1+, and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ho3+, two equivalent Cu1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1272629
title: Materials Data on KFe(MoO4)2 (SG:165) 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: 10.17188/1272630
title: Materials Data on DyCuPbSe3 by Materials Project

description: DyCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with two equivalent DySe6 octahedra, corners with six equivalent PbSe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with four equivalent PbSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Se bond distances ranging from 2.85–2.89 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent PbSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with four equivalent DySe6 octahedra, and edges with three equivalent PbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with six equivalent DySe6 octahedra, corners with three equivalent CuSe4 tetrahedra, edges with four equivalent DySe6 octahedra, edges with two equivalent PbSe7 pentagonal bipyramids, edges with three equivalent CuSe4 tetrahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Pb–Se bond distances ranging from 3.13–3.36 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Dy3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Dy3+, one Cu1+, and three equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Dy3+, one Cu1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1272631
title: Materials Data on Tb3La (SG:194) 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: 10.17188/1272633
title: Materials Data on SmZnSn by Materials Project

description: SmZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Sn atoms to form edge-sharing SmSn6 octahedra. All Sm–Sn bond lengths are 3.23 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Sm–Zn bond lengths are 3.02 Å. All Sm–Sn bond lengths are 3.43 Å. Zn is bonded in a 6-coordinate geometry to three equivalent Sm and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.72 Å. Sn is bonded in a 6-coordinate geometry to six Sm and three equivalent Zn atoms.
DOI: 10.5281/zenodo.4479916
title: FT5 Schubert 13-key tenoroon: measurements, photos, endoscopic video

description: Dataset of FT5 Schubert 13-key tenoroon containing detailed external and internal measurements, photos, and an endoscopic video (formerly listed as "Anonymous 6").
DOI: 10.17188/1272634
title: Materials Data on HoLuRu2 by Materials Project

description: LuHoRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Lu–Ru bond lengths are 2.91 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ho–Ru bond lengths are 2.91 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.
DOI: 10.5281/zenodo.2648159
title: FT5 Schubert 13-key tenoroon: measurements, photos, endoscopic video

description: Dataset of FT5 Schubert 13-key tenoroon containing detailed external and internal measurements, photos, and an endoscopic video (formerly listed as "Anonymous 6").
DOI: 10.17188/1272635
title: Materials Data on Ba2YTlCu2O7 by Materials Project

description: TlYBa2Cu2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.02 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.69 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.74 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272659
title: Materials Data on ThMgZn2 by Materials Project

description: MgThZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 3.04 Å. Th is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Th–Zn bond lengths are 3.04 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Th atoms.
DOI: 10.17188/1272660
title: Materials Data on Hf2ReNi by Materials Project

description: Hf2ReNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Ni atoms. All Hf–Re bond lengths are 2.80 Å. All Hf–Ni bond lengths are 2.80 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1272661
title: Materials Data on Fe3Cu2Te(PO4)6 (SG:146) 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: 10.17188/1272662
title: Materials Data on U3Si by Materials Project

description: U3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to eight equivalent U and four equivalent Si atoms to form distorted UU8Si4 cuboctahedra that share corners with twelve equivalent UU8Si4 cuboctahedra, edges with eight equivalent SiU12 cuboctahedra, edges with sixteen equivalent UU8Si4 cuboctahedra, faces with four equivalent SiU12 cuboctahedra, and faces with fourteen equivalent UU8Si4 cuboctahedra. All U–U bond lengths are 3.01 Å. All U–Si bond lengths are 3.01 Å. Si is bonded to twelve equivalent U atoms to form SiU12 cuboctahedra that share corners with twelve equivalent SiU12 cuboctahedra, edges with twenty-four equivalent UU8Si4 cuboctahedra, faces with six equivalent SiU12 cuboctahedra, and faces with twelve equivalent UU8Si4 cuboctahedra.
DOI: 10.17188/1272663
title: Materials Data on Cu3H2(OF2)2 by Materials Project

description: Cu3H2(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There is one shorter (1.97 Å) and one longer (2.02 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both Cu–O bond lengths are 1.94 Å. There are two shorter (1.95 Å) and two longer (2.40 Å) Cu–F bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.
DOI: 10.17188/1272664
title: Materials Data on SmB2Rh2C by Materials Project

description: SmRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Sm–C bond lengths are 2.72 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.20 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent B3- atoms.