cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13709929
title: The moderating role of grit between psychological capital and graduate employability

description: Online survey results of the moderating effect of grit on the relationship between psychological capital and graduate employability. Cross-sectional research design was employed using self-completed survey.
DOI: 10.6084/m9.figshare.13709929.v1
title: The moderating role of grit between psychological capital and graduate employability

description: Online survey results of the moderating effect of grit on the relationship between psychological capital and graduate employability. Cross-sectional research design was employed using self-completed survey.
DOI: 10.17188/1754617
title: Materials Data on Mo2(PO4)3 by Materials Project

description: Mo2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There is five shorter (1.98 Å) and one longer (1.99 Å) Mo–O bond length. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.01–2.06 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom.
DOI: 10.17188/1754618
title: Materials Data on CdIn2Hg by Materials Project

description: HgCdIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgCdIn2 ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry to two equivalent In atoms. Both Hg–In bond lengths are 3.06 Å. Cd is bonded in a linear geometry to two equivalent In atoms. Both Cd–In bond lengths are 3.06 Å. In is bonded in a linear geometry to one Hg and one Cd atom.
DOI: 10.17188/1754619
title: Materials Data on LiTmF2 by Materials Project

description: LiTmF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.45 Å. Tm is bonded to six equivalent F atoms to form distorted edge-sharing TmF6 octahedra. There are two shorter (2.32 Å) and four longer (2.35 Å) Tm–F bond lengths. F is bonded to two equivalent Li and three equivalent Tm atoms to form a mixture of distorted edge and corner-sharing FLi2Tm3 trigonal bipyramids.
DOI: 10.17188/1754620
title: Materials Data on SrU2(AsO10)2 by Materials Project

description: SrU2(AsO9)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two oxygen molecules and one SrU2(AsO9)2 framework. In the SrU2(AsO9)2 framework, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.83 Å. U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.33 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sr and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom.
DOI: 10.17188/1754621
title: Materials Data on NbInBi2O7 by Materials Project

description: Bi2InNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–52°. There are two shorter (1.99 Å) and four longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.19 Å) and four longer (2.22 Å) In–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form distorted OIn2Bi2 tetrahedra that share corners with six OIn2Bi2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one In3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1754623
title: Materials Data on ThP2(HO4)2 by Materials Project

description: ThP2(HO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.
DOI: 10.17188/1754625
title: Materials Data on Ce3S3O16 by Materials Project

description: Ce3S3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.26 Å) and four longer (2.47 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ce atoms.
DOI: 10.17188/1754626
title: Materials Data on Cs2NaCrCl6 by Materials Project

description: Cs2NaCrCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent CrCl6 octahedra. All Cs–Cl bond lengths are 3.71 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent CrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.85 Å. Cr3+ is bonded to six equivalent Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–Cl bond lengths are 2.38 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Cr3+ atom.
DOI: 10.17188/1754627
title: Materials Data on Ca3Al2S(OF)8 by Materials Project

description: Ca3Al2S(OF)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.79 Å. There are a spread of Ca–F bond distances ranging from 2.32–2.54 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four O and four F atoms. There are two shorter (2.56 Å) and two longer (2.73 Å) Ca–O bond lengths. There are two shorter (2.24 Å) and two longer (2.33 Å) Ca–F bond lengths. Al is bonded to two equivalent O and four F atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.87 Å) and one longer (1.88 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.74–1.87 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca, two equivalent Al, and one O atom. The O–O bond length is 1.60 Å. In the second O site, O is bonded in a water-like geometry to two Ca atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Ca and one Al atom. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Ca and one Al atom.
DOI: 10.17188/1754628
title: Materials Data on PrHoTl2 by Materials Project

description: HoPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.34 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pr atoms.
DOI: 10.17188/1754629
title: Materials Data on Ce(Mo3S4)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: 10.17188/1754630
title: Materials Data on C2NCl by Materials Project

description: ClCCN crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two ClCCN sheets oriented in the (0, 1, 0) direction. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.25 Å. N3- is bonded in a linear geometry to two equivalent C2+ and four equivalent Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.07–3.16 Å. Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms.
DOI: 10.17188/1754633
title: Materials Data on CoIr by Materials Project

description: IrCo crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six Co atoms to form distorted IrCo6Ir6 cuboctahedra that share corners with twelve IrCo6Ir6 cuboctahedra, edges with twelve IrCo6Ir6 cuboctahedra, edges with twelve CoCo6Ir6 cuboctahedra, faces with six equivalent IrCo6Ir6 cuboctahedra, and faces with twelve CoCo6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.65 Å. All Ir–Co bond lengths are 2.58 Å. In the second Ir site, Ir is bonded to ten equivalent Ir and six Co atoms to form distorted IrCo6Ir10 cuboctahedra that share corners with ten CoCo6Ir6 cuboctahedra, corners with twelve IrCo6Ir6 cuboctahedra, edges with eight CoCo6Ir6 cuboctahedra, edges with sixteen IrCo6Ir6 cuboctahedra, faces with sixteen equivalent IrCo6Ir10 cuboctahedra, and faces with eighteen CoCo6Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–5.30 Å. All Ir–Co bond lengths are 2.58 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ir and six equivalent Co atoms to form distorted CoCo6Ir6 cuboctahedra that share corners with twelve CoCo6Ir6 cuboctahedra, edges with twelve equivalent IrCo6Ir6 cuboctahedra, edges with twelve CoCo6Ir6 cuboctahedra, faces with six equivalent CoCo6Ir6 cuboctahedra, and faces with twelve equivalent IrCo6Ir6 cuboctahedra. All Co–Co bond lengths are 2.65 Å. In the second Co site, Co is bonded to six Ir and six equivalent Co atoms to form distorted CoCo6Ir6 cuboctahedra that share corners with five equivalent IrCo6Ir10 cuboctahedra, corners with twelve CoCo6Ir6 cuboctahedra, edges with ten IrCo6Ir6 cuboctahedra, edges with twelve CoCo6Ir6 cuboctahedra, faces with six equivalent CoCo6Ir6 cuboctahedra, and faces with fifteen IrCo6Ir6 cuboctahedra. All Co–Ir bond lengths are 2.58 Å. All Co–Co bond lengths are 2.65 Å. In the third Co site, Co is bonded to six Ir and six equivalent Co atoms to form distorted CoCo6Ir6 cuboctahedra that share corners with five equivalent IrCo6Ir10 cuboctahedra, corners with twelve CoCo6Ir6 cuboctahedra, edges with ten IrCo6Ir6 cuboctahedra, edges with twelve CoCo6Ir6 cuboctahedra, faces with six equivalent CoCo6Ir6 cuboctahedra, and faces with fifteen IrCo6Ir6 cuboctahedra. All Co–Co bond lengths are 2.65 Å.
DOI: 10.17188/1754634
title: Materials Data on VCrO3 by Materials Project

description: V(CrO3) is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are three shorter (2.02 Å) and three longer (2.10 Å) V–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent CrO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.01 Å) and three longer (2.08 Å) Cr–O bond lengths. O2- is bonded to two equivalent V3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids.
DOI: 10.17188/1754635
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Sr and six Mg atoms. Both Sr–Sr bond lengths are 3.89 Å. There are two shorter (3.43 Å) and four longer (3.71 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to four equivalent Sr and four Mg atoms. All Sr–Sr bond lengths are 3.87 Å. There are two shorter (3.47 Å) and two longer (3.65 Å) Sr–Mg bond lengths. In the third Sr site, Sr is bonded to eight Sr and four Mg atoms to form a mixture of distorted face and corner-sharing SrSr8Mg4 cuboctahedra. Both Sr–Sr bond lengths are 3.98 Å. There are two shorter (3.92 Å) and two longer (4.01 Å) Sr–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to four Sr and two equivalent Mg atoms.
DOI: 10.17188/1754637
title: Materials Data on CeAlNi4 by Materials Project

description: CeNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.78–3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.87 Å. Both Ni–Al bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiCe4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.44 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms.
DOI: 10.6084/m9.figshare.13710082
title: Excel files for graphs from Failure mechanisms and bending strength of <i>Fuchsia magellanica</i> var. <i>gracilis</i> stems

description: This includes the data used for the graphs in manuscript.
DOI: 10.6084/m9.figshare.13710082.v1
title: Excel files for graphs from Failure mechanisms and bending strength of <i>Fuchsia magellanica</i> var. <i>gracilis</i> stems

description: This includes the data used for the graphs in manuscript.
DOI: 10.17188/1754638
title: Materials Data on MgMnF6 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: 10.6084/m9.figshare.12185031.v3
title: Supplementary Datasets for Adler et al., "Systematic Discovery of Salmonella Phage-Host Interaction Determinants Reveals Overlapping and Distinct Resistance Modes" (bioRxiv Initial Submission)

description: Complete Supplementary Datasets for Adler et al., "Systematic Discovery of Salmonella Phage-Host Interaction Determinants Reveals Overlapping and Distinct Resistance Modes", Submitted 2021.
DOI: 10.17188/1754639
title: Materials Data on PIrS by Materials Project

description: IrPS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent P3- and three equivalent S2- atoms to form IrP3S3 octahedra that share corners with twelve equivalent IrP3S3 octahedra, corners with three equivalent PIr3S tetrahedra, and corners with three equivalent SPIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Ir–P bond lengths are 2.36 Å. All Ir–S bond lengths are 2.42 Å. P3- is bonded to three equivalent Ir5+ and one S2- atom to form distorted PIr3S tetrahedra that share corners with three equivalent IrP3S3 octahedra, corners with six equivalent PIr3S tetrahedra, and corners with nine equivalent SPIr3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The P–S bond length is 2.19 Å. S2- is bonded to three equivalent Ir5+ and one P3- atom to form SPIr3 tetrahedra that share corners with three equivalent IrP3S3 octahedra, corners with six equivalent SPIr3 tetrahedra, and corners with nine equivalent PIr3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.