cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711093
title: Materials Data on NaIn10CuS16 by Materials Project

description: NaCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form NaS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Na–S bond lengths are 2.62 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Cu–S bond lengths are 2.37 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent NaS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one NaS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.74 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.54 Å) and two longer (2.57 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the second S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three In3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three In3+ atoms.
DOI: 10.17188/1711095
title: Materials Data on FeAs2Pb4(ClO2)4 by Materials Project

description: FePb4As2(O2Cl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.83 Å) and two longer (1.91 Å) Fe–O bond length. Both Fe–Cl bond lengths are 2.65 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.64 Å. There are a spread of Pb–Cl bond distances ranging from 3.01–3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.54 Å. As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded to three Pb2+ and one As5+ atom to form distorted edge-sharing OAsPb3 tetrahedra. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one Pb2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and one Pb2+ atom.
DOI: 10.17188/1711096
title: Materials Data on Sr(CO2)3 by Materials Project

description: Sr(CO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.84 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.23 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom.
DOI: 10.17188/1711097
title: Materials Data on LiCr(PO3)4 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: 10.17188/1711098
title: Materials Data on BaTaNO2 by Materials Project

description: BaTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent BaN4O8 cuboctahedra, faces with six equivalent BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. All Ba–O bond lengths are 2.93 Å. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. All Ta–O bond lengths are 2.07 Å. N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1711099
title: Materials Data on Cr2HgS4 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: 10.17188/1711100
title: Materials Data on Al4Cu13Si2(SbO14)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: 10.17188/1711102
title: Materials Data on Na5IO6 by Materials Project

description: Na5IO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.33 Å) and two longer (2.82 Å) Na–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to five Na and one I atom to form a mixture of distorted edge and corner-sharing ONa5I octahedra. The corner-sharing octahedra tilt angles range from 0–16°. The O–I bond length is 1.94 Å. In the second O site, O is bonded to five Na and one I atom to form a mixture of distorted edge and corner-sharing ONa5I octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The O–I bond length is 1.92 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1711103
title: Materials Data on Mg(InSe2)2 by Materials Project

description: Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six Se2- atoms to form distorted MgSe6 pentagonal pyramids that share corners with four equivalent InSe6 octahedra, corners with two equivalent MgSe6 pentagonal pyramids, corners with two equivalent InSe6 pentagonal pyramids, edges with two equivalent InSe6 octahedra, edges with two equivalent MgSe6 pentagonal pyramids, and faces with two equivalent InSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Mg–Se bond distances ranging from 2.59–2.99 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with two equivalent InSe6 pentagonal pyramids, corners with four equivalent MgSe6 pentagonal pyramids, edges with two equivalent InSe6 octahedra, edges with two equivalent MgSe6 pentagonal pyramids, and faces with two equivalent InSe6 pentagonal pyramids. There are a spread of In–Se bond distances ranging from 2.71–2.99 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 pentagonal pyramids that share corners with two equivalent InSe6 octahedra, corners with two equivalent MgSe6 pentagonal pyramids, corners with two equivalent InSe6 pentagonal pyramids, edges with two equivalent InSe6 pentagonal pyramids, faces with two equivalent InSe6 octahedra, and faces with two equivalent MgSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of In–Se bond distances ranging from 2.80–3.10 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mg2+ and three In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mg2+ and two In3+ atoms to form distorted SeMg3In2 square pyramids that share corners with two equivalent SeMg3In2 square pyramids, corners with three equivalent SeMgIn4 trigonal bipyramids, edges with two equivalent SeMg3In2 square pyramids, and edges with two equivalent SeMgIn4 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and four In3+ atoms to form distorted SeMgIn4 trigonal bipyramids that share corners with three equivalent SeMg3In2 square pyramids, corners with two equivalent SeMgIn4 trigonal bipyramids, edges with two equivalent SeMg3In2 square pyramids, and edges with two equivalent SeMgIn4 trigonal bipyramids.
DOI: 10.17188/1711104
title: Materials Data on Li by Materials Project

description: Li crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to fourteen Li atoms. There are two shorter (2.89 Å) and twelve longer (3.18 Å) Li–Li bond lengths. In the second Li site, Li is bonded to eleven Li atoms to form a mixture of distorted corner, edge, and face-sharing LiLi11 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (2.89 Å) Li–Li bond lengths.
DOI: 10.17188/1711105
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1711108
title: Materials Data on LaSnHg2 by Materials Project

description: LaHg2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaHg2Sn ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Hg atoms. Both La–Hg bond lengths are 3.15 Å. Hg is bonded in a linear geometry to one La and one Sn atom. The Hg–Sn bond length is 2.86 Å. Sn is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1711109
title: Materials Data on Sr3Fe2Br2O5 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: 10.17188/1711110
title: Materials Data on Ca9(FeN4)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: 10.17188/1711112
title: Materials Data on Ho2NiB10 by Materials Project

description: Ho2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to two equivalent Ni and twenty B atoms. Both Ho–Ni bond lengths are 3.07 Å. There are a spread of Ho–B bond distances ranging from 2.83–2.97 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ho and eight B atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.12 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Ho, one Ni, and four B atoms. There are a spread of B–B bond distances ranging from 1.65–1.76 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Ho and five B atoms. There is one shorter (1.64 Å) and three longer (1.73 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ho, one Ni, and four B atoms. Both B–B bond lengths are 1.75 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four equivalent Ho, one Ni, and four B atoms. The B–B bond length is 1.65 Å.
DOI: 10.17188/1711113
title: Materials Data on CeFeCo by Materials Project

description: CeFeCo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Co atoms. There are two shorter (2.95 Å) and four longer (3.01 Å) Ce–Fe bond lengths. There are four shorter (2.92 Å) and two longer (2.98 Å) Ce–Co bond lengths. Fe is bonded to six equivalent Ce, two equivalent Fe, and four equivalent Co atoms to form FeCe6Fe2Co4 cuboctahedra that share corners with eight equivalent CoCe6Fe4Co2 cuboctahedra, corners with ten equivalent FeCe6Fe2Co4 cuboctahedra, edges with six equivalent FeCe6Fe2Co4 cuboctahedra, faces with six equivalent FeCe6Fe2Co4 cuboctahedra, and faces with twelve equivalent CoCe6Fe4Co2 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. All Fe–Co bond lengths are 2.53 Å. Co is bonded to six equivalent Ce, four equivalent Fe, and two equivalent Co atoms to form CoCe6Fe4Co2 cuboctahedra that share corners with eight equivalent FeCe6Fe2Co4 cuboctahedra, corners with ten equivalent CoCe6Fe4Co2 cuboctahedra, edges with six equivalent CoCe6Fe4Co2 cuboctahedra, faces with six equivalent CoCe6Fe4Co2 cuboctahedra, and faces with twelve equivalent FeCe6Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.60 Å.
DOI: 10.17188/1711114
title: Materials Data on Ca4Sm2Cu3(ClO2)4 by Materials Project

description: Ca4Sm2Cu3(O2Cl)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ca–O bond lengths are 2.52 Å. There are four shorter (3.01 Å) and one longer (3.38 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ca–O bond lengths are 2.47 Å. There are four shorter (3.02 Å) and one longer (3.41 Å) Ca–Cl bond lengths. Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.69 Å) Sm–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.95 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.95 Å. Both Cu–Cl bond lengths are 2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OCa2Sm2Cu2 octahedra, corners with four equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, and edges with four equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Cu2+ atoms to form distorted OCa2Sm2Cu2 octahedra that share corners with two equivalent OCa2Sm2Cu2 octahedra, corners with six equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, an edgeedge with one OSm4 tetrahedra, and faces with four equivalent OCa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ca2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ca2+ and one Cu2+ atom.
DOI: 10.17188/1711115
title: Materials Data on YLuGa6 by Materials Project

description: LuYGa6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with six equivalent LuGa12 cuboctahedra, corners with twelve equivalent GaY2Lu2Ga8 cuboctahedra, edges with six equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Lu–Ga bond lengths. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY2Lu2Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu, two equivalent Y, and eight Ga atoms to form distorted GaY2Lu2Ga8 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, corners with fourteen equivalent GaY2Lu2Ga8 cuboctahedra, edges with two equivalent LuGa12 cuboctahedra, edges with four equivalent YGa12 cuboctahedra, edges with four equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with two equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Y, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å.
DOI: 10.17188/1711116
title: Materials Data on ScCdPt2 by Materials Project

description: ScPt2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScPt2Cd ribbons oriented in the (1, 0, 0) direction. Sc2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Sc–Pt bond lengths are 2.27 Å. Pt2- is bonded in a linear geometry to one Sc2+ and one Cd2+ atom. The Pt–Cd bond length is 2.69 Å. Cd2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1711117
title: Materials Data on Yb2S3O20 by Materials Project

description: Yb2S3O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.91 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.70 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.43 Å) and two longer (1.69 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one S atom. In the third O site, O is bonded in a linear geometry to one Yb and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one S and one O atom. The O–O bond length is 1.38 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Yb and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one S atom.