cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715768
title: Materials Data on CdHgSeO6 by Materials Project

description: HgCdSeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.05 Å. Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with four equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.35 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Cd atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom.
DOI: 10.17188/1715769
title: Materials Data on Li2Ni3BiO8 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: 10.17188/1715770
title: Materials Data on Cs2PoBr6 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: 10.17188/1715771
title: Materials Data on VH3O4 by Materials Project

description: VO4H3 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of eight water molecules and one V(OH)3 framework. In the V(OH)3 framework, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. The O–H bond length is 0.98 Å.
DOI: 10.17188/1715772
title: Materials Data on Tm4CoSn8 by Materials Project

description: Tm4CoSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.17–3.48 Å. In the second Tm site, Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.15–3.32 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Co and ten Sn atoms. All Tm–Co bond lengths are 3.44 Å. There are a spread of Tm–Sn bond distances ranging from 3.26–3.68 Å. In the fourth Tm site, Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.18–3.49 Å. Co is bonded in a 5-coordinate geometry to four equivalent Tm and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.44–2.50 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Tm, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.96 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Tm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.04 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Tm and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Tm and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Tm, two equivalent Co, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to four Tm, two equivalent Co, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Sn atoms.
DOI: 10.17188/1715773
title: Materials Data on La2AlZn by Materials Project

description: La2ZnAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Al atoms. All La–Zn bond lengths are 3.27 Å. All La–Al bond lengths are 3.28 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms. Al is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1715774
title: Materials Data on LuAg3 by Materials Project

description: LuAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.97 Å) and six longer (3.43 Å) Lu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Lu and four equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing AgLu4Ag4 tetrahedra. All Ag–Ag bond lengths are 2.97 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Lu and eight equivalent Ag atoms.
DOI: 10.17188/1715775
title: Materials Data on Na2Ni3(P2O7)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: 10.17188/1715776
title: Materials Data on Cs2LiNdF6 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: 10.17188/1715777
title: Materials Data on Cs2V4O9 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: 10.17188/1715778
title: Materials Data on LiCrPO4 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: 10.17188/1715779
title: Materials Data on Y3VH3O8 by Materials Project

description: Y3VH3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.49 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.97 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OY3V tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OY3V tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom.
DOI: 10.17188/1715780
title: Materials Data on BiSb3F20 by Materials Project

description: BiSb3F20 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two BiSb3F20 clusters. Bi5+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.00 Å) and two longer (2.23 Å) Bi–F bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sb–F bond distances ranging from 1.87–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one BiF6 octahedra and a cornercorner with one SbF6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Sb–F bond distances ranging from 1.87–2.09 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Bi5+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1715781
title: Materials Data on Sr2CoRuO6 by Materials Project

description: Sr2CoRuO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.07 Å. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–15°. All Ru–O bond lengths are 1.95 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are four shorter (2.05 Å) and two longer (2.06 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Co2+ atom.
DOI: 10.17188/1715782
title: Materials Data on SiBH3CNCl3 by Materials Project

description: BSiCNH3Cl3 crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six ac1nrspg molecules. B3+ is bonded in a trigonal planar geometry to one C4- and two equivalent N3- atoms. The B–C bond length is 1.59 Å. Both B–N bond lengths are 1.44 Å. Si4+ is bonded in a tetrahedral geometry to one C4- and three Cl1- atoms. The Si–C bond length is 1.85 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Si–Cl bond lengths. C4- is bonded in a tetrahedral geometry to one B3+, one Si4+, and two H1+ atoms. Both C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1715783
title: Materials Data on Cs2Mo3SeO12 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: 10.17188/1715785
title: Materials Data on Na3Ga3Ge3O16 by Materials Project

description: Na3Ga3Ge3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.60 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted hexagonal planar geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.75 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ga and one Ge atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom.
DOI: 10.17188/1715786
title: Materials Data on PN2 by Materials Project

description: PN2 is quartz (alpha)-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. P5+ is bonded to four N+2.50- atoms to form corner-sharing PN4 tetrahedra. All P–N bond lengths are 1.61 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second N+2.50- site, N+2.50- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1715788
title: Materials Data on Sr3Fe2O4F3 by Materials Project

description: Sr3Fe2O4F3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight FeO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–2.93 Å. All Sr–F bond lengths are 2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Sr–O bond lengths. There are one shorter (2.52 Å) and four longer (2.95 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Sr–O bond lengths. There are one shorter (2.53 Å) and four longer (2.96 Å) Sr–F bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Fe–O bond lengths are 2.02 Å. There are one shorter (2.09 Å) and one longer (2.33 Å) Fe–F bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Fe–O bond lengths are 2.02 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five Sr2+ and one Fe+2.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five Sr2+ and one Fe+2.50+ atom.
DOI: 10.17188/1715789
title: Materials Data on Ba3SmInS6 by Materials Project

description: Ba3SmInS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. Sm3+ is bonded to six equivalent S2- atoms to form distorted SmS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Sm–S bond lengths are 2.83 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent SmS6 pentagonal pyramids. All In–S bond lengths are 2.67 Å. S2- is bonded to four equivalent Ba2+, one Sm3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4SmIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1715790
title: Materials Data on NdFeO3 by Materials Project

description: NdFeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nd–O bond distances ranging from 2.28–2.47 Å. Fe3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.91 Å) and two longer (2.25 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nd3+ atoms.
DOI: 10.17188/1715791
title: Materials Data on HgWO4 by Materials Project

description: HgWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of W–O bond distances ranging from 1.84–2.23 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of W–O bond distances ranging from 1.76–2.24 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ and two Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded to two equivalent W6+ and two Hg2+ atoms to form edge-sharing OHg2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and three Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two Hg2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Hg2+ atoms.
DOI: 10.17188/1715792
title: Materials Data on LiVWO6 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