cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278102
title: Materials Data on Co2PClO4 by Materials Project

description: Co2PO4Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CoCl2O4 octahedra that share corners with four CoCl2O4 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 7–78°. There are a spread of Co–O bond distances ranging from 1.95–2.26 Å. There are one shorter (2.43 Å) and one longer (2.58 Å) Co–Cl bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CoCl2O4 octahedra, and faces with two equivalent CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.08 Å) and two longer (2.21 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.45 Å. In the third Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CoCl2O4 octahedra, and faces with two equivalent CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 78°. There are two shorter (2.03 Å) and two longer (2.16 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.54 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. Cl1- is bonded in a 4-coordinate geometry to four Co2+ atoms.
DOI: 10.17188/1278103
title: Materials Data on CsSO3F by Materials Project

description: CsSO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.22–3.42 Å. The Cs–F bond length is 3.27 Å. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–F bond length is 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.
DOI: 10.17188/1278104
title: Materials Data on KHgC3(SN)3 by Materials Project

description: KHgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of K–N bond distances ranging from 2.93–3.07 Å. The K–S bond length is 3.62 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.83 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1278105
title: Materials Data on Cs2PtS6(O3F)6 by Materials Project

description: Cs2PtS6(O3F)6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (3.11 Å) and three longer (3.30 Å) Cs–O bond lengths. All Cs–F bond lengths are 3.56 Å. Pt4+ is bonded to six equivalent O2- atoms to form distorted PtO6 pentagonal pyramids that share corners with six equivalent SO3F tetrahedra. All Pt–O bond lengths are 2.06 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share a cornercorner with one PtO6 pentagonal pyramid. There is two shorter (1.43 Å) and one longer (1.52 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pt4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.
DOI: 10.17188/1278106
title: Materials Data on Ti3(BiO3)4 by Materials Project

description: Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.33 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.10 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1278107
title: Materials Data on KCuP2Se5 by Materials Project

description: KCuP2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.82 Å. Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.54 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.31 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Cu1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two P4+ atoms.
DOI: 10.17188/1278108
title: Materials Data on BaMnGaF7 by Materials Project

description: BaMnGaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.11–2.67 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ga–F bond distances ranging from 1.90–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom.
DOI: 10.17188/1278109
title: Materials Data on Al3Ni by Materials Project

description: Al3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three equivalent Ni atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ni atoms.
DOI: 10.17188/1278110
title: Materials Data on Ba2LaCu3O7 by Materials Project

description: LaBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.01 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1278111
title: Materials Data on Ba2EuCu3O7 by Materials Project

description: EuBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.47 Å) Eu–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.26 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1278112
title: Materials Data on GeS2 by Materials Project

description: GeS2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two GeS2 frameworks. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1278113
title: Materials Data on Cs2Co2(MoO4)3 by Materials Project

description: Cs2Co2(MoO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.32 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom.
DOI: 10.17188/1278114
title: Materials Data on V2CoO6 (SG: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: 10.17188/1278115
title: Materials Data on Ba2CaFe2CuF14 (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: 10.17188/1278116
title: Materials Data on RbV2SbO8 by Materials Project

description: RbV2SbO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of V–O bond distances ranging from 1.63–1.80 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six VO4 tetrahedra. All Sb–O bond lengths are 2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one V5+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V5+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+, one V5+, and one Sb5+ atom.
DOI: 10.17188/1278118
title: Materials Data on Ba2ZnAg2(SeO)2 by Materials Project

description: Ba2Ag2Zn(SeO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.44 Å. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. Ag1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.77–2.80 Å. Zn2+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and four equivalent O2- atoms. Both Zn–Se bond lengths are 3.27 Å. There are two shorter (1.88 Å) and two longer (2.49 Å) Zn–O bond lengths. Se2- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Ag1+, and one Zn2+ atom. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1278119
title: Materials Data on SnHg2(SBr)2 by Materials Project

description: Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2Sn(SBr)2 sheet oriented in the (1, 0, 2) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three Br1- atoms. The Sn–S bond length is 2.91 Å. There are a spread of Sn–Br bond distances ranging from 2.67–3.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms.