cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708265
title: Materials Data on P2SN2(Cl3O)2 by Materials Project

description: P2N2S(OCl3)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N2S(OCl3)2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.55 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N1+ site, N1+ is bonded in a 2-coordinate geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. S2- is bonded to two N1+ and two O2- atoms to form SN2O2 tetrahedra that share corners with two PNCl3 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1708266
title: Materials Data on Er3Co4Ge13 by Materials Project

description: Er3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Er–Co bond lengths are 3.10 Å. There are four shorter (3.08 Å) and eight longer (3.09 Å) Er–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ge atoms. All Co–Ge bond lengths are 2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Er, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.68–2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1708267
title: Materials Data on Co3Cu by Materials Project

description: Co3Cu is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Cu atoms to form CoCo8Cu4 cuboctahedra that share corners with twelve equivalent CoCo8Cu4 cuboctahedra, edges with eight equivalent CuCo12 cuboctahedra, edges with sixteen CoCo8Cu4 cuboctahedra, faces with four equivalent CuCo12 cuboctahedra, and faces with fourteen CoCo8Cu4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.51 Å) Co–Co bond lengths. All Co–Cu bond lengths are 2.51 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Cu atoms to form CoCo8Cu4 cuboctahedra that share corners with four equivalent CoCo8Cu4 cuboctahedra, corners with eight equivalent CuCo12 cuboctahedra, edges with twenty-four CoCo8Cu4 cuboctahedra, faces with six equivalent CuCo12 cuboctahedra, and faces with twelve CoCo8Cu4 cuboctahedra. All Co–Cu bond lengths are 2.50 Å. Cu is bonded to twelve Co atoms to form CuCo12 cuboctahedra that share corners with four equivalent CuCo12 cuboctahedra, corners with eight equivalent CoCo8Cu4 cuboctahedra, edges with eight equivalent CuCo12 cuboctahedra, edges with sixteen equivalent CoCo8Cu4 cuboctahedra, faces with four equivalent CuCo12 cuboctahedra, and faces with fourteen CoCo8Cu4 cuboctahedra.
DOI: 10.17188/1708268
title: Materials Data on V2CrO6 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: 10.17188/1708269
title: Materials Data on Nb6RuRh by Materials Project

description: Nb6RuRh crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ru, and two equivalent Rh atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ru bond lengths are 2.89 Å. Both Nb–Rh bond lengths are 2.90 Å. Ru is bonded to twelve equivalent Nb atoms to form RuNb12 cuboctahedra that share edges with six equivalent RuNb12 cuboctahedra and faces with eight equivalent RhNb12 cuboctahedra. Rh is bonded to twelve equivalent Nb atoms to form RhNb12 cuboctahedra that share edges with six equivalent RhNb12 cuboctahedra and faces with eight equivalent RuNb12 cuboctahedra.
DOI: 10.17188/1708270
title: Materials Data on Li32Mn5Cr11O48 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: 10.17188/1708271
title: Materials Data on TaGaNi6 by Materials Project

description: TaNi6Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. All Ta–Ni bond lengths are 2.56 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent TaNi12 cuboctahedra, edges with sixteen equivalent NiTa2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. All Ni–Ga bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiTa2Ga2Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Ga atoms to form distorted NiTa2Ga2Ni8 cuboctahedra that share corners with twelve equivalent NiTa2Ga2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Ga bond lengths are 2.55 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent TaNi12 cuboctahedra, edges with twenty-four NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.
DOI: 10.17188/1708274
title: Materials Data on Ac3Ti by Materials Project

description: Ac3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Ti atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with twelve equivalent AcAc8Ti4 cuboctahedra, edges with eight equivalent TiAc12 cuboctahedra, edges with sixteen AcAc8Ti4 cuboctahedra, faces with four equivalent TiAc12 cuboctahedra, and faces with fourteen AcAc8Ti4 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.74 Å) Ac–Ac bond lengths. All Ac–Ti bond lengths are 3.74 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Ti atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with four equivalent AcAc8Ti4 cuboctahedra, corners with eight equivalent TiAc12 cuboctahedra, edges with twenty-four AcAc8Ti4 cuboctahedra, faces with six equivalent TiAc12 cuboctahedra, and faces with twelve AcAc8Ti4 cuboctahedra. All Ac–Ti bond lengths are 3.71 Å. Ti is bonded to twelve Ac atoms to form TiAc12 cuboctahedra that share corners with four equivalent TiAc12 cuboctahedra, corners with eight equivalent AcAc8Ti4 cuboctahedra, edges with eight equivalent TiAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ti4 cuboctahedra, faces with four equivalent TiAc12 cuboctahedra, and faces with fourteen AcAc8Ti4 cuboctahedra.
DOI: 10.17188/1708275
title: Materials Data on AlSb3F15 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: 10.17188/1708276
title: Materials Data on MgIrN2 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: 10.17188/1708277
title: Materials Data on SnGeO3 by Materials Project

description: SnGeO3 is Hydrophilite-derived structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three SnGeO3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Sn–O bond lengths. Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ge–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn2+ and one Ge4+ atom.
DOI: 10.17188/1708278
title: Materials Data on PH6NO4 by Materials Project

description: NH4H2PO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four ammonium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1708279
title: Materials Data on Mg6NiB by Materials Project

description: Mg6NiB 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 3-coordinate geometry to three Mg, one Ni, and two equivalent B atoms. There are two shorter (3.10 Å) and one longer (3.32 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.49 Å. Both Mg–B bond lengths are 2.64 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg atoms. There are four shorter (2.98 Å) and two longer (3.03 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, two equivalent Ni, and one B atom. The Mg–Mg bond length is 3.07 Å. Both Mg–Ni bond lengths are 2.64 Å. The Mg–B bond length is 2.40 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Ni is bonded in a 8-coordinate geometry to six Mg and two equivalent B atoms. Both Ni–B bond lengths are 1.92 Å. B is bonded in a 8-coordinate geometry to six Mg and two equivalent Ni atoms.
DOI: 10.17188/1708281
title: Materials Data on Li6Mn(OF2)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: 10.17188/1708282
title: Materials Data on Cs8Ga11Cl by Materials Project

description: Cs8Ga11Cl crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to seven Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.77–4.28 Å. The Cs–Cl bond length is 3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to nine Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.98–4.35 Å. The Cs–Cl bond length is 3.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.97 Å. In the second Ga site, Ga is bonded to six equivalent Cs and six Ga atoms to form a mixture of distorted edge and face-sharing GaCs6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Cs and four Ga atoms. The Ga–Ga bond length is 2.78 Å. Cl is bonded in a body-centered cubic geometry to eight Cs atoms.
DOI: 10.17188/1708283
title: Materials Data on Li6V3Cr(PO4)6 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: 10.17188/1708284
title: Materials Data on LiFe2(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: 10.17188/1708285
title: Materials Data on CoTeO3 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: 10.17188/1708286
title: Materials Data on Mn3O4 by Materials Project

description: Mn3O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Mn–O bond length. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.09–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.67+ atoms. In the third O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.
DOI: 10.17188/1708287
title: Materials Data on Ag3SI3 by Materials Project

description: (AgI)3S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three silver iodide molecules.
DOI: 10.17188/1708288
title: Materials Data on Rb2P2Pt by Materials Project

description: Rb2PtP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.47 Å) and four longer (3.70 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.44 Å) and four longer (3.88 Å) Rb–P bond lengths. Pt4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pt–P bond lengths are 2.42 Å. P3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pt4+, and one P3- atom. The P–P bond length is 2.19 Å.
DOI: 10.17188/1708289
title: Materials Data on AlCoNF6 by Materials Project

description: (CoAlF6)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one CoAlF6 framework. In the CoAlF6 framework, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Co–F bond distances ranging from 1.92–1.96 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is four shorter (1.83 Å) and two longer (1.85 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Co2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Co2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Co2+ and one Al3+ atom.
DOI: 10.17188/1708290
title: Materials Data on Nb2CuO6 by Materials Project

description: CuNb2O6 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–O bond distances ranging from 1.87–2.32 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Cu2+ atom.
DOI: 10.17188/1708291
title: Materials Data on Fe3Co5O16 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: 10.17188/1708292
title: Materials Data on Hg3Pt by Materials Project

description: PtHg3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve Hg atoms to form PtHg12 cuboctahedra that share corners with four equivalent PtHg12 cuboctahedra, edges with eight equivalent PtHg12 cuboctahedra, edges with sixteen equivalent HgHg8Pt4 cuboctahedra, faces with four equivalent PtHg12 cuboctahedra, and faces with eight equivalent HgHg8Pt4 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.13 Å) Pt–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Pt and eight Hg atoms to form HgHg8Pt4 cuboctahedra that share corners with twelve equivalent HgHg8Pt4 cuboctahedra, edges with eight equivalent PtHg12 cuboctahedra, edges with eight equivalent HgHg8Pt4 cuboctahedra, faces with four equivalent PtHg12 cuboctahedra, and faces with ten equivalent HgHg8Pt4 cuboctahedra. There are four shorter (2.97 Å) and four longer (3.13 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a distorted square co-planar geometry to four equivalent Pt and eight equivalent Hg atoms.
DOI: 10.17188/1708293
title: Materials Data on CsRb2YF6 by Materials Project

description: CsRb2YF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.82 Å. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent YF6 octahedra. All Rb–F bond lengths are 3.55 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.19 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent Rb1+, and one Y3+ atom.
DOI: 10.17188/1708294
title: Materials Data on MgS3 by Materials Project

description: MgS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg2+ is bonded to six S+0.67- atoms to form a mixture of edge and corner-sharing MgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mg–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted see-saw-like geometry to four S+0.67- atoms. There are two shorter (2.24 Å) and two longer (2.53 Å) S–S bond lengths. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent S+0.67- atoms. In the third S+0.67- site, S+0.67- is bonded to four equivalent Mg2+ and two equivalent S+0.67- atoms to form a mixture of distorted edge and corner-sharing SMg4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.