cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729651
title: Materials Data on Pr3Hf by Materials Project

description: Pr3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Hf atoms to form PrPr8Hf4 cuboctahedra that share corners with twelve equivalent PrPr8Hf4 cuboctahedra, edges with eight equivalent HfPr12 cuboctahedra, edges with sixteen PrPr8Hf4 cuboctahedra, faces with four equivalent HfPr12 cuboctahedra, and faces with fourteen PrPr8Hf4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.57 Å) Pr–Pr bond lengths. All Pr–Hf bond lengths are 3.55 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Hf atoms to form PrPr8Hf4 cuboctahedra that share corners with four equivalent PrPr8Hf4 cuboctahedra, corners with eight equivalent HfPr12 cuboctahedra, edges with twenty-four PrPr8Hf4 cuboctahedra, faces with six equivalent HfPr12 cuboctahedra, and faces with twelve PrPr8Hf4 cuboctahedra. All Pr–Hf bond lengths are 3.57 Å. Hf is bonded to twelve Pr atoms to form HfPr12 cuboctahedra that share corners with four equivalent HfPr12 cuboctahedra, corners with eight equivalent PrPr8Hf4 cuboctahedra, edges with eight equivalent HfPr12 cuboctahedra, edges with sixteen equivalent PrPr8Hf4 cuboctahedra, faces with four equivalent HfPr12 cuboctahedra, and faces with fourteen PrPr8Hf4 cuboctahedra.
DOI: 10.17188/1729652
title: Materials Data on Pb4SBr6 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: 10.17188/1729653
title: Materials Data on KInH8(CO3)4 by Materials Project

description: KInH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.90 Å) K–O bond lengths. In1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.40 Å) In–O bond lengths. C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one In1+, and one C+3.50+ atom.
DOI: 10.17188/1729655
title: Materials Data on CeMg6Cu by Materials Project

description: Mg6CeCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to six Mg, two equivalent Ce, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. There are one shorter (3.44 Å) and one longer (3.57 Å) Mg–Ce bond lengths. The Mg–Cu bond length is 2.82 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.26 Å. Both Mg–Ce bond lengths are 3.26 Å. Both Mg–Cu bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Cu atoms. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–Cu bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.18 Å. Ce is bonded in a 12-coordinate geometry to ten Mg and two equivalent Cu atoms. Both Ce–Cu bond lengths are 3.13 Å. Cu is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.
DOI: 10.17188/1729656
title: Materials Data on Li3Fe(PO4)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: 10.17188/1729657
title: Materials Data on Tb5Pt3 by Materials Project

description: Tb5Pt3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Tb–Pt bond lengths are 3.04 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Tb–Pt bond distances ranging from 2.91–3.38 Å. Pt is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1729658
title: Materials Data on Dy4BClO7 by Materials Project

description: Dy4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.37 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Dy–O bond distances ranging from 2.28–2.39 Å. The Dy–Cl bond length is 2.98 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Dy–O bond distances ranging from 2.25–2.77 Å. The Dy–Cl bond length is 3.26 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Dy–O bond distances ranging from 2.21–2.36 Å. The Dy–Cl bond length is 2.90 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the seventh O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to three Dy3+ atoms.
DOI: 10.17188/1729659
title: Materials Data on Zr(V3Ge2)3 by Materials Project

description: Zr(V3Ge2)3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Ge atoms. Both Zr–V bond lengths are 2.45 Å. All Zr–Ge bond lengths are 2.70 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of V–Ge bond distances ranging from 2.55–2.88 Å. In the second V site, V is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Ge atoms. All V–Ge bond lengths are 2.64 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent V and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.45 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to one Zr and nine V atoms.
DOI: 10.17188/1729660
title: Materials Data on PrZnAgP2 by Materials Project

description: PrAgZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pr3+ is bonded to six P3- atoms to form PrP6 octahedra that share corners with six equivalent AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent PrP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.04 Å) Pr–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.54 Å) and one longer (2.63 Å) Ag–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.56 Å) and one longer (2.57 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Pr3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PPr3Zn3Ag pentagonal bipyramids that share corners with three equivalent PPr3ZnAg3 pentagonal bipyramids and edges with twelve PPr3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Pr3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PPr3ZnAg3 pentagonal bipyramids.
DOI: 10.17188/1729661
title: Materials Data on Li2V3O6 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: 10.17188/1729663
title: Materials Data on Na2Ni(SO6)2 by Materials Project

description: Na2Ni(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–O bond distances ranging from 1.80–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Ni atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Ni atom.
DOI: 10.17188/1729664
title: Materials Data on Nb2VRu by Materials Project

description: Nb2VRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2VRu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one V and one Ru atom. The Nb–V bond length is 2.21 Å. The Nb–Ru bond length is 2.24 Å. V is bonded in a linear geometry to two equivalent Nb atoms. Ru is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1729665
title: Materials Data on MgCr2(SiO4)3 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: 10.17188/1729666
title: Materials Data on Si(AgP)2 by Materials Project

description: Si(AgP)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent P1+ atoms. There are one shorter (2.53 Å) and two longer (2.56 Å) Ag–P bond lengths. Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.26 Å. P1+ is bonded in a 2-coordinate geometry to three equivalent Ag1+ and two equivalent Si4- atoms.
DOI: 10.17188/1729667
title: Materials Data on Pb11(CN5)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: 10.17188/1729669
title: Materials Data on ZnCrBiO5 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: 10.17188/1729670
title: Materials Data on KPbO3 by Materials Project

description: KPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent PbO6 octahedra. All K–O bond lengths are 3.08 Å. Pb is bonded to six equivalent O atoms to form PbO6 octahedra that share corners with six equivalent PbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–O bond lengths are 2.18 Å. O is bonded to four equivalent K and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1729671
title: Materials Data on ZrVCr by Materials Project

description: ZrCrV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent V, and six equivalent Cr atoms. There are two shorter (3.10 Å) and two longer (3.19 Å) Zr–Zr bond lengths. There are four shorter (2.96 Å) and two longer (3.04 Å) Zr–V bond lengths. There are two shorter (2.98 Å) and four longer (3.06 Å) Zr–Cr bond lengths. V is bonded to six equivalent Zr, two equivalent V, and four equivalent Cr atoms to form VZr6V2Cr4 cuboctahedra that share corners with eight equivalent CrZr6V4Cr2 cuboctahedra, corners with ten equivalent VZr6V2Cr4 cuboctahedra, edges with six equivalent VZr6V2Cr4 cuboctahedra, faces with six equivalent VZr6V2Cr4 cuboctahedra, and faces with twelve equivalent CrZr6V4Cr2 cuboctahedra. Both V–V bond lengths are 2.64 Å. All V–Cr bond lengths are 2.57 Å. Cr is bonded to six equivalent Zr, four equivalent V, and two equivalent Cr atoms to form CrZr6V4Cr2 cuboctahedra that share corners with eight equivalent VZr6V2Cr4 cuboctahedra, corners with ten equivalent CrZr6V4Cr2 cuboctahedra, edges with six equivalent CrZr6V4Cr2 cuboctahedra, faces with six equivalent CrZr6V4Cr2 cuboctahedra, and faces with twelve equivalent VZr6V2Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å.
DOI: 10.17188/1729672
title: Materials Data on Na2FeO2 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: 10.17188/1729673
title: Materials Data on HfCrCuS4 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: 10.17188/1729674
title: Materials Data on Mn23(BC2)2 by Materials Project

description: Mn23(BC2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn, one B, and one C atom. The Mn–Mn bond length is 2.48 Å. The Mn–B bond length is 2.11 Å. The Mn–C bond length is 2.07 Å. In the second Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent B atoms. The Mn–Mn bond length is 2.46 Å. Both Mn–B bond lengths are 2.09 Å. In the third Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two C atoms. The Mn–Mn bond length is 2.53 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent C atoms. The Mn–Mn bond length is 2.56 Å. Both Mn–C bond lengths are 2.07 Å. In the fifth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn, one B, and one C atom. The Mn–Mn bond length is 2.51 Å. The Mn–B bond length is 2.09 Å. The Mn–C bond length is 2.06 Å. In the sixth Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, two equivalent B, and one C atom. The Mn–Mn bond length is 2.38 Å. Both Mn–B bond lengths are 2.10 Å. The Mn–C bond length is 2.04 Å. In the seventh Mn site, Mn is bonded in a trigonal non-coplanar geometry to one Mn and three C atoms. The Mn–Mn bond length is 2.37 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) Mn–C bond lengths. In the eighth Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, one B, and two C atoms. The Mn–Mn bond length is 2.38 Å. The Mn–B bond length is 2.11 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Mn–C bond lengths. In the ninth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn and two equivalent B atoms. Both Mn–B bond lengths are 2.76 Å. In the tenth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. B is bonded in a 8-coordinate geometry to nine Mn atoms. There are two inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Mn atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Mn atoms.
DOI: 10.17188/1729675
title: Materials Data on Ta2Zn2FeO8 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: 10.17188/1729676
title: Materials Data on Mg6CrBO8 by Materials Project

description: Mg6CrBO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.19 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.19 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Mg–O bond distances ranging from 1.99–2.26 Å. Cr is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cr–O bond lengths are 2.19 Å. B is bonded in a linear geometry to six O atoms. There is two shorter (1.41 Å) and four longer (2.19 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eight OMg4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to four Mg and two equivalent Cr atoms to form OMg4Cr2 octahedra that share corners with six OMg4Cr2 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four Mg and two equivalent B atoms to form distorted OMg4B2 octahedra that share corners with six OMg4Cr2 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent B atoms to form distorted OMg4B2 octahedra that share corners with six OMg4Cr2 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 1.99 Å.
DOI: 10.17188/1729678
title: Materials Data on MgTl2H12(SO7)2 by Materials Project

description: Mg(H2O)6(TlSO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one TlSO4 framework. In the TlSO4 framework, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.28 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom.