cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268702
title: Materials Data on Tm2Te5O13 by Materials Project

description: Tm2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tm2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.65 Å. In the second Tm3+ site, Tm3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.53 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Tm3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms.
DOI: 10.17188/1268703
title: Materials Data on PrSClO4 by Materials Project

description: PrSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 5-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–2.94 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1268704
title: Materials Data on Ba3LuRu2O9 by Materials Project

description: Ba3LuRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LuO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.91–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LuO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.96 Å) and six longer (2.97 Å) Ba–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Lu–O bond lengths are 2.18 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.98 Å) and three longer (2.04 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms.
DOI: 10.17188/1268705
title: Materials Data on Dy3ReO7 by Materials Project

description: Dy3ReO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent ReO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Dy–O bond distances ranging from 2.21–2.46 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.65 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Re–O bond distances ranging from 1.97–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Re5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Re5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Re5+ atom. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.
DOI: 10.17188/1268706
title: Materials Data on AgH9C7S2(OF)4 by Materials Project

description: AgC5H9(SO2)2(CF2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four difluoromethane molecules and one AgC5H9(SO2)2 cluster. In the AgC5H9(SO2)2 cluster, Ag1+ is bonded in a 5-coordinate geometry to two S2- and three O2- atoms. Both Ag–S bond lengths are 2.49 Å. There are a spread of Ag–O bond distances ranging from 2.72–2.98 Å. There are five inequivalent C+0.86+ sites. In the first C+0.86+ site, C+0.86+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C+0.86+ site, C+0.86+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fifth C+0.86+ site, C+0.86+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.80 Å) and one longer (1.82 Å) C–S bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+0.86+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two C+0.86+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one C+0.86+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+, one C+0.86+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one C+0.86+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C+0.86+ and one H1+ atom.
DOI: 10.17188/1268707
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268708
title: Materials Data on Rb2Ti(GeO3)3 by Materials Project

description: Rb2Ti(GeO3)3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.48 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 2.00 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.76 Å) and two longer (1.82 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ti4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ti4+, and one Ge4+ atom.
DOI: 10.17188/1268710
title: Materials Data on SbSNF5 by Materials Project

description: NSSbF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four SbF5 ribbons oriented in the (1, 0, 0) direction. In each SbF5 ribbon, there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.76 Å. There are twenty 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. In the third F1- site, F1- is bonded in a single-bond geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb3+ atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1268711
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ atom.
DOI: 10.17188/1268712
title: Materials Data on Mg2BiPO6 by Materials Project

description: BiMg2PO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.10 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent MgO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OMg2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom.
DOI: 10.17188/1268714
title: Materials Data on UTe2PbO8 by Materials Project

description: UPbTe2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.68 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.08 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.31 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Te4+ atom.
DOI: 10.17188/1268715
title: Materials Data on Ca3CoRhO6 (SG:15) 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: 10.15468/b629e8
title: Studies on the genus Ripersiella Tinsley (Hemiptera: Coccomorpha: Rhizoecidae) in the Neotropical region, with description of a new species

description: This dataset contains the digitized treatments in Plazi based on the original journal article Szita, Éva, Benedicty, Zsuzsanna Konczné, Kondo, Takumasa, Ramos-Portilla, Andrea Amalia, Kaydan, Mehmet Bora (2020): Studies on the genus Ripersiella Tinsley (Hemiptera: Coccomorpha: Rhizoecidae) in the Neotropical region, with description of a new species. Zootaxa 4851 (3): 573-582, DOI: https://doi.org/10.11646/zootaxa.4851.3.7
DOI: 10.17188/1268717
title: Materials Data on CuHgSBr by Materials Project

description: CuHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.46 Å) and one longer (2.91 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.29 Å. S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1268718
title: Materials Data on K2Sm2IrO7 by Materials Project

description: K2Sm2IrO7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to six equivalent O atoms. There are three shorter (2.68 Å) and three longer (2.82 Å) K–O bond lengths. Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.66 Å. Ir is bonded in an octahedral geometry to six equivalent O atoms. All Ir–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Sm atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent K, two equivalent Sm, and one Ir atom.