cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738995
title: Materials Data on VH10SeNO9 by Materials Project

description: VH4SeO8NH4H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonium molecules; two water molecules; and one VH4SeO8 sheet oriented in the (0, 0, 1) direction. In the VH4SeO8 sheet, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.30 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one V5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one V5+ and two H1+ atoms.
DOI: 10.17188/1738997
title: Materials Data on Li4Ti3Co5O16 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.13705534
title: Ion Cyclotron Harmonic Stimulated Electromagnetic Emission Second Harmonic Generation

description: This data contains .wave files collected during an ionosphere heating experiment conducted at the High Frequency Active Auroral Research Program (HAARP) facility conducted to investigate second harmonic generation in stimulated electromagnetic emissions
DOI: 10.6084/m9.figshare.13705534.v1
title: Ion Cyclotron Harmonic Stimulated Electromagnetic Emission Second Harmonic Generation

description: This data contains .wave files collected during an ionosphere heating experiment conducted at the High Frequency Active Auroral Research Program (HAARP) facility conducted to investigate second harmonic generation in stimulated electromagnetic emissions
DOI: 10.17188/1738998
title: Materials Data on Yb5Co19P12 by Materials Project

description: Yb5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.80 Å. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with four equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are five shorter (2.85 Å) and one longer (2.87 Å) Yb–P bond lengths. There are five inequivalent Co+1.37+ sites. In the first Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.32 Å) Co–P bond lengths. In the second Co+1.37+ site, Co+1.37+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.19 Å) and four longer (2.57 Å) Co–P bond lengths. In the third Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.32 Å. In the fourth Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight YbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.20 Å) Co–P bond lengths. In the fifth Co+1.37+ site, Co+1.37+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.17 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Co+1.37+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.37+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.37+ atoms.
DOI: 10.17188/1738999
title: Materials Data on Ta(Cu3O4)2 by Materials Project

description: Ta(Cu3O4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ta–O bond lengths are 2.15 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ 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 second Cu+1.83+ site, Cu+1.83+ 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 Cu+1.83+ site, Cu+1.83+ 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 fourth Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra. In the second O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra. In the third O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra.
DOI: 10.17188/1739000
title: Materials Data on V6O5F19 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: 10.17188/1739001
title: Materials Data on SbC2SCl3O by Materials Project

description: C2SbSOCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2SbSOCl3 clusters. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one C4+ atom. The C–C bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a bent 150 degrees geometry to one C4+ and one S2- atom. The C–S bond length is 1.61 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one C4+ atom. The C–C bond length is 1.30 Å. In the fourth C4+ site, C4+ is bonded in a bent 150 degrees geometry to one C4+ and one S2- atom. The C–S bond length is 1.60 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Sb–O bond lengths. There are a spread of Sb–Cl bond distances ranging from 2.43–3.13 Å. In the second Sb1- site, Sb1- is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.37–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The S–O bond length is 1.50 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The S–O bond length is 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Sb1- and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb1- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to two Sb1- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb1- atom.
DOI: 10.17188/1739002
title: Materials Data on InBiS3 by Materials Project

description: BiInS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent BiS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of In–S bond distances ranging from 2.63–2.75 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent InS6 octahedra, edges with three equivalent InS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Bi–S bond distances ranging from 2.71–3.02 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent In3+ and two equivalent Bi3+ atoms to form edge-sharing SIn3Bi2 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent In3+ and one Bi3+ atom.
DOI: 10.17188/1739003
title: Materials Data on CeTiNbO6 by Materials Project

description: CeNbTiO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.55 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ti4+, and one Nb5+ atom.
DOI: 10.17188/1739004
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1739005
title: Materials Data on YGePd by Materials Project

description: YPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.13 Å) and two longer (3.14 Å) Y–Pd bond lengths. There are four shorter (3.11 Å) and two longer (3.22 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Y–Pd bond distances ranging from 2.98–3.23 Å. There are a spread of Y–Ge bond distances ranging from 3.04–3.29 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.23 Å) and four longer (3.27 Å) Y–Pd bond lengths. There are two shorter (3.01 Å) and four longer (3.03 Å) Y–Ge bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Y–Pd bond distances ranging from 3.06–3.16 Å. There are a spread of Y–Ge bond distances ranging from 3.10–3.25 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.94 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Y, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.05 Å. There are two shorter (2.56 Å) and one longer (2.59 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Y, three Pd, and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Y and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Y and four Pd atoms.
DOI: 10.17188/1739006
title: Materials Data on Mn3V2(SiO4)3 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: 10.17188/1739007
title: Materials Data on HfFeGe2 by Materials Project

description: HfFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.70–2.96 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–2.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.39–2.55 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.46–2.52 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Hf, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Fe, and one Ge atom. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1739008
title: Materials Data on YbMnB4 by Materials Project

description: YbMnB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Yb–B bond distances ranging from 2.57–2.71 Å. Mn3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.20–2.27 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and two longer (1.73 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and one longer (1.86 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Mn3+, and three B+1.50- atoms.
DOI: 10.17188/1739009
title: Materials Data on BaSr(CuO2)2 by Materials Project

description: BaSr(CuO2)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.79 Å. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.63 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1739010
title: Materials Data on LiFeBr4 by Materials Project

description: LiFeBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent FeBr4 tetrahedra, an edgeedge with one LiBr6 octahedra, and edges with two equivalent FeBr4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–Br bond distances ranging from 2.65–3.08 Å. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent LiBr6 octahedra and edges with two equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–Br bond distances ranging from 2.33–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Li1+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1739011
title: Materials Data on K2Be3Co2F12 by Materials Project

description: K2Be3Co2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.88–3.32 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.95–3.27 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.07 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Co–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+, one Be2+, and one Co2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Co2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Co2+ atom.