cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718231
title: Materials Data on Cs(ThSe3)2 by Materials Project

description: Cs(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se+1.50- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.79 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.03 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids.
DOI: 10.6084/m9.figshare.13683946
title: FastFood Facebook Hungry Jacks2.sav

description: This data set was used for my honours thesis and as part of my journal article submission. This data set records observatiions of advertising posted by Hungry Jacks to Facebook during the 1st July to the 31st July 2019. The advertisments were assigned coded in relation to two catagories; being user enagement and creative advertising strategy.
DOI: 10.17188/1718232
title: Materials Data on TaInS2 by Materials Project

description: TaInS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All In–S bond lengths are 3.25 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ and three equivalent In1+ atoms.
DOI: 10.6084/m9.figshare.13683946.v1
title: FastFood Facebook Hungry Jacks2.sav

description: This data set was used for my honours thesis and as part of my journal article submission. This data set records observatiions of advertising posted by Hungry Jacks to Facebook during the 1st July to the 31st July 2019. The advertisments were assigned coded in relation to two catagories; being user enagement and creative advertising strategy.
DOI: 10.17188/1718233
title: Materials Data on Li2MnN by Materials Project

description: Li2MnN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent N atoms. All Li–N bond lengths are 2.17 Å. Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.90 Å. N is bonded to six equivalent Li and two equivalent Mn atoms to form a mixture of edge and corner-sharing NLi6Mn2 hexagonal bipyramids.
DOI: 10.17188/1718234
title: Materials Data on LiGaHg2 by Materials Project

description: LiHg2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHg2Ga ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.70 Å. Hg is bonded in a linear geometry to one Li and one Ga atom. The Hg–Ga bond length is 2.84 Å. Ga is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1718235
title: Materials Data on Ho(ZnP)3 by Materials Project

description: Ho(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent P3- atoms to form HoP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent HoP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ho–P bond lengths are 2.83 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.30 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent HoP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent HoP6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.40 Å) and three longer (2.47 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ho3+ and three equivalent Zn2+ atoms to form PHo3Zn3 octahedra that share corners with three equivalent PHo3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PHo3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PHo3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.
DOI: 10.17188/1718236
title: Materials Data on FeCoPO5 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: 10.17188/1718237
title: Materials Data on DyFe4(CuO4)3 by Materials Project

description: DyFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Dy3+ is bonded to twelve equivalent O2- atoms to form DyO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Dy–O bond lengths are 2.60 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent DyO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.02 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Dy3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.17188/1718240
title: Materials Data on Ti5Fe11O24 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: 10.17188/1718241
title: Materials Data on PPb3 by Materials Project

description: Pb3P crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to eight Pb atoms. There are four shorter (3.24 Å) and four longer (3.53 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to eight equivalent Pb and four equivalent P atoms to form a mixture of distorted edge, face, and corner-sharing PbP4Pb8 cuboctahedra. All Pb–P bond lengths are 3.24 Å. P is bonded in a square co-planar geometry to four equivalent Pb atoms.
DOI: 10.17188/1718243
title: Materials Data on FeP4O11 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: 10.17188/1718244
title: Materials Data on BeGaPt2 by Materials Project

description: BePt2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BePt2Ga ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.07 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Ga2+ atom. The Pt–Ga bond length is 2.37 Å. Ga2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1718246
title: Materials Data on KFeP4(H2O7)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: 10.17188/1718248
title: Materials Data on GdDy3Ni4 by Materials Project

description: Dy3GdNi4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.95 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.86–2.97 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.87–2.96 Å. Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.87–2.96 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Dy, one Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms.
DOI: 10.17188/1718249
title: Materials Data on PdPb3 by Materials Project

description: PdPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Pb atoms to form PdPb12 cuboctahedra that share corners with four equivalent PdPb12 cuboctahedra, corners with eight equivalent PbPd4Pb8 cuboctahedra, edges with eight equivalent PdPb12 cuboctahedra, edges with sixteen equivalent PbPd4Pb8 cuboctahedra, faces with four equivalent PdPb12 cuboctahedra, and faces with fourteen PbPd4Pb8 cuboctahedra. There are eight shorter (3.32 Å) and four longer (3.40 Å) Pd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Pd and eight equivalent Pb atoms to form PbPd4Pb8 cuboctahedra that share corners with four equivalent PbPd4Pb8 cuboctahedra, corners with eight equivalent PdPb12 cuboctahedra, edges with twenty-four PbPd4Pb8 cuboctahedra, faces with six equivalent PdPb12 cuboctahedra, and faces with twelve PbPd4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.32 Å. In the second Pb site, Pb is bonded to four equivalent Pd and eight Pb atoms to form PbPd4Pb8 cuboctahedra that share corners with twelve equivalent PbPd4Pb8 cuboctahedra, edges with eight equivalent PdPb12 cuboctahedra, edges with sixteen PbPd4Pb8 cuboctahedra, faces with four equivalent PdPb12 cuboctahedra, and faces with fourteen PbPd4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.40 Å.
DOI: 10.17188/1718250
title: Materials Data on Ag3Se by Materials Project

description: Ag3Se is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent Se atoms to form distorted AgAg8Se4 cuboctahedra that share corners with four equivalent SeAg12 cuboctahedra, corners with fourteen AgAg8Se4 cuboctahedra, edges with six equivalent SeAg12 cuboctahedra, edges with twelve AgAg8Se4 cuboctahedra, faces with four equivalent SeAg12 cuboctahedra, and faces with sixteen AgAg8Se4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.94–3.09 Å. All Ag–Se bond lengths are 3.01 Å. In the second Ag site, Ag is bonded to eight Ag and four equivalent Se atoms to form distorted AgAg8Se4 cuboctahedra that share corners with four equivalent SeAg12 cuboctahedra, corners with fourteen AgAg8Se4 cuboctahedra, edges with six equivalent SeAg12 cuboctahedra, edges with twelve AgAg8Se4 cuboctahedra, faces with four equivalent SeAg12 cuboctahedra, and faces with sixteen AgAg8Se4 cuboctahedra. All Ag–Ag bond lengths are 2.96 Å. All Ag–Se bond lengths are 3.01 Å. Se is bonded to twelve Ag atoms to form SeAg12 cuboctahedra that share corners with six equivalent SeAg12 cuboctahedra, corners with twelve AgAg8Se4 cuboctahedra, edges with eighteen AgAg8Se4 cuboctahedra, faces with eight equivalent SeAg12 cuboctahedra, and faces with twelve AgAg8Se4 cuboctahedra.
DOI: 10.17188/1718251
title: Materials Data on TiNb(BiO3)3 by Materials Project

description: Bi3TiNbO9 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two water molecules; two Bi2O3 sheets oriented in the (0, 0, 1) direction; and two TiNbBiO5 sheets oriented in the (0, 0, 1) direction. In each Bi2O3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.14 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Bi3+ atoms. In each TiNbBiO5 sheet, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There is four shorter (1.84 Å) and one longer (1.93 Å) Ti–O bond length. Nb5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1718252
title: Materials Data on HoAlFe by Materials Project

description: HoFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, five Fe, and seven Al atoms. There are one shorter (3.26 Å) and two longer (3.28 Å) Ho–Ho bond lengths. There are a spread of Ho–Fe bond distances ranging from 3.01–3.18 Å. There are a spread of Ho–Al bond distances ranging from 3.12–3.16 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Ho, seven Fe, and five Al atoms. The Ho–Ho bond length is 3.06 Å. There are a spread of Ho–Fe bond distances ranging from 3.06–3.19 Å. There are a spread of Ho–Al bond distances ranging from 3.03–3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Ho and six Al atoms to form FeHo6Al6 cuboctahedra that share corners with four equivalent AlHo6Al2Fe4 cuboctahedra, corners with six FeHo6Al6 cuboctahedra, edges with six FeHo6Al6 cuboctahedra, and faces with fourteen AlHo6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.61–2.74 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Ho, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.89 Å. Both Fe–Al bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to six Ho, four equivalent Fe, and two equivalent Al atoms to form distorted FeHo6Al2Fe4 cuboctahedra that share corners with six FeHo6Al6 cuboctahedra, corners with twelve AlHo6Al2Fe4 cuboctahedra, edges with six FeHo6Al6 cuboctahedra, and faces with ten AlHo6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ho, four Fe, and two equivalent Al atoms to form distorted AlHo6Al2Fe4 cuboctahedra that share corners with four FeHo6Al6 cuboctahedra, corners with four equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent AlHo6Al2Fe4 cuboctahedra, faces with six FeHo6Al6 cuboctahedra, and faces with eight AlHo6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Ho, two equivalent Fe, and four Al atoms to form distorted AlHo6Al4Fe2 cuboctahedra that share corners with four equivalent FeHo6Al2Fe4 cuboctahedra, corners with eight AlHo6Al2Fe4 cuboctahedra, edges with two equivalent AlHo6Al4Fe2 cuboctahedra, faces with six FeHo6Al6 cuboctahedra, and faces with ten AlHo6Al2Fe4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.72 Å) Al–Al bond lengths.
DOI: 10.17188/1718254
title: Materials Data on V10(SiGe)3 by Materials Project

description: V10(GeSi)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two equivalent Ge and four Si atoms. Both V–Ge bond lengths are 2.60 Å. There are a spread of V–Si bond distances ranging from 2.49–2.74 Å. In the second V site, V is bonded in a 6-coordinate geometry to three Ge and three equivalent Si atoms. There are one shorter (2.53 Å) and two longer (2.60 Å) V–Ge bond lengths. There are one shorter (2.49 Å) and two longer (2.73 Å) V–Si bond lengths. In the third V site, V is bonded in a 6-coordinate geometry to four Ge and two Si atoms. There are two shorter (2.59 Å) and two longer (2.74 Å) V–Ge bond lengths. There are one shorter (2.49 Å) and one longer (2.54 Å) V–Si bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to three Ge and three Si atoms. There are one shorter (2.56 Å) and two longer (2.60 Å) V–Ge bond lengths. There are one shorter (2.47 Å) and two longer (2.74 Å) V–Si bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ge, and three Si atoms. There are one shorter (2.38 Å) and one longer (2.43 Å) V–V bond lengths. The V–Ge bond length is 2.56 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) V–Si bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight V and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.41 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten V atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten V atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten V atoms.
DOI: 10.17188/1718255
title: Materials Data on Li6NbCr3(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: 10.17188/1718256
title: Materials Data on Fe3(TeO3)4 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: 10.17188/1718257
title: Materials Data on Tm2Ga3Ni by Materials Project

description: Tm2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Tm–Ni bond lengths are 3.16 Å. There are a spread of Tm–Ga bond distances ranging from 2.96–3.23 Å. In the second Tm site, Tm is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (2.96 Å) and two longer (3.01 Å) Tm–Ni bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.97–3.35 Å. Ni is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, one Ni, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.65 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, one Ni, and three Ga atoms.
DOI: 10.17188/1718259
title: Materials Data on Ca2IrRhO6 by Materials Project

description: Ca2IrRhO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.57 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent RhO6 octahedra and edges with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (1.96 Å) and four longer (2.04 Å) Ir–O bond lengths. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with two equivalent IrO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.01 Å) and four longer (2.08 Å) Rh–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ir5+, and one Rh3+ atom to form distorted OCa2IrRh tetrahedra that share corners with four equivalent OCa3Rh2 square pyramids, corners with four equivalent OCa2IrRh tetrahedra, and edges with three equivalent OCa3Rh2 square pyramids. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Rh3+ atoms to form distorted OCa3Rh2 square pyramids that share corners with two equivalent OCa3Rh2 square pyramids, corners with four equivalent OCa2IrRh tetrahedra, edges with five equivalent OCa3Rh2 square pyramids, and edges with three equivalent OCa2IrRh tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir5+ atoms.
DOI: 10.17188/1718260
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.35–3.87 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.13–3.25 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1718261
title: Materials Data on LaYMg2 by Materials Project

description: Mg2LaY is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Y atoms. All Mg–La bond lengths are 3.36 Å. All Mg–Y bond lengths are 3.36 Å. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.