cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277640
title: Materials Data on CrWO4 by Materials Project

description: CrWO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of W–O bond distances ranging from 1.95–2.06 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1277641
title: Materials Data on NaBrO3 by Materials Project

description: NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. There are four inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the second Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the third Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1277642
title: Materials Data on Nb2NiO6 (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: 10.17188/1277644
title: Materials Data on Mn5Si2 by Materials Project

description: Mn5Si2 is beta Plutonium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four Mn and four Si atoms. There are two shorter (2.47 Å) and two longer (2.76 Å) Mn–Mn bond lengths. There are two shorter (2.38 Å) and two longer (2.42 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Mn and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.76 Å. There are two shorter (2.50 Å) and two longer (2.61 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Mn and five Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.73 Å. There are a spread of Mn–Si bond distances ranging from 2.52–2.84 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to nine Mn and three Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.23–2.61 Å. There are a spread of Mn–Si bond distances ranging from 2.29–2.41 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.34–2.70 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to one Mn and four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.33–2.61 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eleven Mn and one Si atom. The Si–Si bond length is 2.61 Å.
DOI: 10.17188/1277645
title: Materials Data on EuMoClO4 (SG:12) 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: 10.17188/1277646
title: Materials Data on Hf(MoO4)2 (SG:163) 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: 10.17188/1277647
title: Materials Data on Eu(InAs)2 by Materials Project

description: Eu(InAs)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two Eu(InAs)2 sheets oriented in the (0, 0, 1) direction. Eu2+ is bonded to six equivalent As3- atoms to form edge-sharing EuAs6 octahedra. There are four shorter (3.10 Å) and two longer (3.11 Å) Eu–As bond lengths. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. There are one shorter (2.75 Å) and two longer (2.76 Å) In–As bond lengths. As3- is bonded to three equivalent Eu2+ and three equivalent In2+ atoms to form a mixture of corner and edge-sharing AsEu3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277648
title: Materials Data on LaCuSO by Materials Project

description: (LaO)CuS is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuS sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the CuS sheet, Cu1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.36 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1277649
title: Materials Data on Ga2Fe2S5 by Materials Project

description: Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.46 Å) and three longer (2.53 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.23 Å) and three longer (2.34 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted SGaFe3 trigonal pyramids that share corners with three equivalent SFe6 octahedra, corners with six equivalent SGaFe3 trigonal pyramids, and edges with three equivalent SFe6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six equivalent Fe2+ atoms to form SFe6 octahedra that share corners with six equivalent SGaFe3 trigonal pyramids, edges with six equivalent SFe6 octahedra, and edges with six equivalent SGaFe3 trigonal pyramids.
DOI: 10.17188/1277650
title: Materials Data on Mg(FeO2)2 (SG:227) 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: 10.17188/1277651
title: Materials Data on BaZn2(PO4)2 by Materials Project

description: BaZn2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.87 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1277652
title: Materials Data on CrSn2 by Materials Project

description: CrSn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.70 Å. There are a spread of Cr–Sn bond distances ranging from 2.77–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Cr atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Cr atoms.
DOI: 10.17188/1277653
title: Materials Data on Na2Cu(CO3)2 by Materials Project

description: Na2Cu(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one C4+ atom.
DOI: 10.17188/1277654
title: Materials Data on MnAgO4 (SG:14) 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: 10.17188/1277655
title: Materials Data on BaAl2(SiO4)2 by Materials Project

description: BaAl2Si2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1277656
title: Materials Data on MgWO4 by Materials Project

description: MgWO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent WO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W6+ atoms.
DOI: 10.17188/1277657
title: Materials Data on TbNi2B2C by Materials Project

description: TbNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Tb–C bond lengths are 2.52 Å. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CTb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–B bond lengths are 2.09 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Tb4+ and two equivalent B3- atoms to form distorted CTb4B2 octahedra that share corners with four equivalent CTb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277658
title: Materials Data on Co(CO)4 (SG:11) 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: 10.17188/1277659
title: Materials Data on NaCo(CO)4 (SG:57) 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: 10.17188/1277660
title: Materials Data on CrWO4 (SG:69) 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: 10.17188/1277661
title: Materials Data on Eu2Ga3Ir by Materials Project

description: Eu2IrGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to three equivalent Ir and nine Ga atoms. There are two shorter (3.31 Å) and one longer (3.32 Å) Eu–Ir bond lengths. There are three shorter (3.13 Å) and six longer (3.34 Å) Eu–Ga bond lengths. Ir is bonded to six equivalent Eu and six Ga atoms to form IrEu6Ga6 cuboctahedra that share corners with twelve GaEu6Ga4Ir2 cuboctahedra, edges with six equivalent IrEu6Ga6 cuboctahedra, faces with two equivalent IrEu6Ga6 cuboctahedra, and faces with eighteen GaEu6Ga4Ir2 cuboctahedra. There are four shorter (2.69 Å) and two longer (2.70 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Eu, two equivalent Ir, and four equivalent Ga atoms to form distorted GaEu6Ga4Ir2 cuboctahedra that share corners with four equivalent IrEu6Ga6 cuboctahedra, corners with fourteen GaEu6Ga4Ir2 cuboctahedra, edges with six equivalent GaEu6Ga4Ir2 cuboctahedra, faces with six equivalent IrEu6Ga6 cuboctahedra, and faces with twelve equivalent GaEu6Ga4Ir2 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to six equivalent Eu, two equivalent Ir, and four Ga atoms to form distorted GaEu6Ga4Ir2 cuboctahedra that share corners with four equivalent IrEu6Ga6 cuboctahedra, corners with fourteen GaEu6Ga4Ir2 cuboctahedra, edges with six equivalent GaEu6Ga4Ir2 cuboctahedra, faces with six equivalent IrEu6Ga6 cuboctahedra, and faces with twelve GaEu6Ga4Ir2 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.98 Å) Ga–Ga bond lengths.
DOI: 10.17188/1277662
title: Materials Data on Fe2O3 (SG:143) 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: 10.17188/1277664
title: Materials Data on Sb2Mo10O31 (SG:28) 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: 10.17188/1277665
title: Materials Data on TlHg(AsS2)3 by Materials Project

description: HgTl(AsS2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.45–3.54 Å. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.89 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.37 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Hg2+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, two equivalent Tl1+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms.