cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739288
title: Materials Data on ThCd11 by Materials Project

description: ThCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Th–Cd bond distances ranging from 3.54–3.86 Å. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to three equivalent Th and six Cd atoms. All Cd–Cd bond lengths are 2.92 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Th and eight Cd atoms. There are two shorter (2.93 Å) and four longer (3.00 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. The Cd–Th bond length is 3.54 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. There are four shorter (3.00 Å) and four longer (3.13 Å) Cd–Cd bond lengths.
DOI: 10.17188/1739289
title: Materials Data on Eu3Ga5O12 by Materials Project

description: Eu3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.54 Å) Eu–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–O bond lengths are 1.88 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.03 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two Ga3+ atoms.
DOI: 10.17188/1739290
title: Materials Data on Co3OF5 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: 10.17188/1739291
title: Materials Data on Mn6O7F5 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: 10.17188/1739292
title: Materials Data on Sm2CoPtO6 by Materials Project

description: Sm2CoPtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Co–O bond distances ranging from 2.06–2.12 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (2.06 Å) and two longer (2.07 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Co2+, and one Pt4+ atom to form distorted corner-sharing OSm2CoPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Co2+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Co2+, and one Pt4+ atom.
DOI: 10.17188/1739293
title: Materials Data on Rb4Hg3Ge20 by Materials Project

description: Rb4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four Hg and eight Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.54 Å) and twelve longer (3.60 Å) Rb–Ge bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded to four Rb and four Ge atoms to form a mixture of distorted edge and corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the second Hg site, Hg is bonded to four equivalent Rb and four equivalent Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Ge atoms. All Hg–Ge bond lengths are 2.69 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å.
DOI: 10.15468/s2zfre
title: Review of the Late Jurassic erymoid lobsters (Crustacea: Decapoda)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Devillez, Julien, Charbonnier, Sylvain (2021): Review of the Late Jurassic erymoid lobsters (Crustacea: Decapoda). Geodiversitas 43 (2): 25-73, DOI: 10.5252/geodiversitas2021v43a2
DOI: 10.17188/1739295
title: Materials Data on Sr2LiH2N by Materials Project

description: Sr2LiNH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two equivalent H1- atoms. The Li–N bond length is 1.96 Å. Both Li–H bond lengths are 2.00 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four H1- atoms. Both Sr–N bond lengths are 2.54 Å. There are a spread of Sr–H bond distances ranging from 2.58–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three H1- atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Sr–N bond lengths. There are two shorter (2.74 Å) and one longer (2.85 Å) Sr–H bond lengths. N3- is bonded to one Li1+ and five Sr2+ atoms to form NSr5Li octahedra that share corners with four equivalent HSr5 square pyramids, edges with four equivalent NSr5Li octahedra, and edges with four equivalent HSr5 square pyramids. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five Sr2+ atoms to form HSr5 square pyramids that share corners with four equivalent NSr5Li octahedra, edges with four equivalent NSr5Li octahedra, and edges with four equivalent HSr5 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the second H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Sr2+ atoms.
DOI: 10.21232/fr7us97g
title: FAB Leaf Spectra Across a Light Gradient at Cedar Creek LTER

description: null
DOI: 10.17188/1739296
title: Materials Data on TiO2 by Materials Project

description: TiO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra.
DOI: 10.17188/1739297
title: Materials Data on DyTmFe14B by Materials Project

description: TmDyFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tm–Fe bond distances ranging from 3.02–3.35 Å. The Tm–B bond length is 2.82 Å. Dy is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.18 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.08 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Tm, one Dy, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.62 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tm, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.77 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Tm, one Dy, seven Fe, and one B atom. There are one shorter (2.53 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded to two equivalent Tm, two equivalent Dy, and eight Fe atoms to form FeDy2Tm2Fe8 cuboctahedra that share corners with twelve FeDy2Tm2Fe8 cuboctahedra and faces with four equivalent FeDyTm2Fe9 cuboctahedra. In the sixth Fe site, Fe is bonded to two equivalent Tm, one Dy, and nine Fe atoms to form distorted FeDyTm2Fe9 cuboctahedra that share corners with eight FeDy2Tm2Fe8 cuboctahedra, an edgeedge with one FeDyTm2Fe9 cuboctahedra, and faces with four FeDy2Tm2Fe8 cuboctahedra. The Fe–Fe bond length is 2.38 Å. B is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.
DOI: 10.17188/1739298
title: Materials Data on Fe6O7F5 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: 10.17188/1739299
title: Materials Data on Rb8Ta6O23 by Materials Project

description: Rb8Ta6O23 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.44 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.40 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.51 Å. In the fifth Rb site, Rb is bonded to six O atoms to form edge-sharing RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.11 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.41 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.42 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.37 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Ta atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to three Rb and two Ta atoms. In the third O site, O is bonded in a 5-coordinate geometry to five Rb atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Rb and two Ta atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ta atoms. In the sixth O site, O is bonded to six Ta atoms to form edge-sharing OTa6 octahedra. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Ta atoms. In the eighth O site, O is bonded to two Rb and two Ta atoms to form distorted ORb2Ta2 tetrahedra that share a cornercorner with one ORb2Ta2 tetrahedra and an edgeedge with one OTa6 octahedra. In the ninth O site, O is bonded in a distorted single-bond geometry to four Rb and one Ta atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Ta atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Rb and one Ta atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Rb atoms.
DOI: 10.17188/1739300
title: Materials Data on CoGe7N10 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: 10.17188/1739301
title: Materials Data on Li9V4(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: 10.17188/1739302
title: Materials Data on PrInNi2 by Materials Project

description: PrNi2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to seven Ni and six equivalent In atoms. There are a spread of Pr–Ni bond distances ranging from 2.74–3.13 Å. There are four shorter (3.34 Å) and two longer (3.43 Å) Pr–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pr, six Ni, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing NiPr4In2Ni6 cuboctahedra. There are four shorter (2.53 Å) and two longer (2.60 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.78 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr, four equivalent Ni, and two equivalent In atoms. Both Ni–In bond lengths are 2.66 Å. In is bonded in a 12-coordinate geometry to six equivalent Pr and four Ni atoms.
DOI: 10.17188/1739303
title: Materials Data on CrRe3B4 by Materials Project

description: CrRe3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.19–2.54 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Re–B bond distances ranging from 2.25–2.74 Å. In the second Re3+ site, Re3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Re–B bond distances ranging from 2.26–2.37 Å. In the third Re3+ site, Re3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Re–B bond distances ranging from 2.25–2.75 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Cr3+, six Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.86 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Re3+ and two equivalent B3- atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Cr3+, three Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.82 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Cr3+, five Re3+, and two equivalent B3- atoms.
DOI: 10.17188/1739305
title: Materials Data on Cu4PtO5 by Materials Project

description: PtCu4O5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Pt6+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pt–O bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu1+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to one Pt6+ and three Cu1+ atoms to form OCu3Pt tetrahedra that share corners with eight OCu4 tetrahedra and edges with two equivalent OCu3Pt tetrahedra. In the third O2- site, O2- is bonded to two equivalent Pt6+ and two equivalent Cu1+ atoms to form OCu2Pt2 tetrahedra that share corners with eight equivalent OCu3Pt tetrahedra and edges with two equivalent OCu2Pt2 tetrahedra.
DOI: 10.17188/1739306
title: Materials Data on V6AgO15 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: 10.17188/1739307
title: Materials Data on Fe6O11F 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: 10.17188/1739308
title: Materials Data on Sr3Li by Materials Project

description: Li(Sr)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two lithium molecules and one Sr framework. In the Sr framework, Sr is bonded in a 12-coordinate geometry to eight equivalent Sr atoms. There are a spread of Sr–Sr bond distances ranging from 3.98–4.13 Å.
DOI: 10.17188/1739309
title: Materials Data on Cs3VSe4 by Materials Project

description: Cs3VSe4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two Cs3VSe4 frameworks. Cs1+ is bonded in a 12-coordinate geometry to four equivalent Se2- atoms. All Cs–Se bond lengths are 3.55 Å. V5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All V–Se bond lengths are 2.31 Å. Se2- is bonded to three equivalent Cs1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing SeCs3V trigonal pyramids.
DOI: 10.17188/1739310
title: Materials Data on AgSbTe2 by Materials Project

description: AgSbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one antimony molecule and one Ag2SbTe4 framework. In the Ag2SbTe4 framework, Ag1+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Ag–Te bond lengths. Sb3+ is bonded in a square co-planar geometry to four Te2- atoms. All Sb–Te bond lengths are 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Sb3+, and two equivalent Te2- atoms to form TeAg2Sb2Te2 octahedra that share corners with six equivalent TeAg2Sb2Te2 octahedra and edges with eight TeAg4Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 3.07 Å. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Te2- atoms to form TeAg4Te2 octahedra that share corners with six equivalent TeAg4Te2 octahedra and edges with eight TeAg2Sb2Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 3.03 Å. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Sb3+, and two equivalent Te2- atoms to form a mixture of edge and corner-sharing TeAg2Sb2Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Ag bond lengths are 3.03 Å. Both Te–Te bond lengths are 3.07 Å. In the fourth Te2- site, Te2- is bonded to six Te2- atoms to form corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739311
title: Materials Data on RbMoIO6 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: 10.17188/1739312
title: Materials Data on Li4Cr3FeO8 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: 10.17188/1739313
title: Materials Data on Na2ThF6 by Materials Project

description: Na2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.53 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Na1+ and one Th4+ atom to form a mixture of corner and edge-sharing FNa3Th tetrahedra.
DOI: 10.17188/1739314
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to five equivalent Mg atoms to form a mixture of edge and corner-sharing SrMg5 trigonal bipyramids. There are three shorter (3.48 Å) and two longer (3.55 Å) Sr–Mg bond lengths. Mg is bonded to five equivalent Sr atoms to form a mixture of edge and corner-sharing MgSr5 trigonal bipyramids.