cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758742
title: Materials Data on Zr2Ga3Ni by Materials Project

description: Zr2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.02 Å) and two longer (3.09 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (2.88 Å) and one longer (2.94 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.32 Å. Ni is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Zr, one Ni, and three Ga atoms. There are two shorter (2.54 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 Zr, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.58 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Ni, and three Ga atoms.
DOI: 10.17188/1758743
title: Materials Data on AgMoO4 by Materials Project

description: MoAgO4 is Zircon-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.49 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.49 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag2+ atoms.
DOI: 10.17188/1758744
title: Materials Data on Fe3O5F 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: 10.17188/1758745
title: Materials Data on Cr3(MoC2)2 by Materials Project

description: Cr3(MoC2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Cr3(MoC2)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent CrC6 octahedra, edges with three equivalent CrC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.15 Å) and three longer (2.20 Å) Mo–C bond lengths. In the second Mo4+ site, Mo4+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.10 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Cr–C bond lengths are 1.93 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing CrC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.06 Å) and three longer (2.10 Å) Cr–C bond lengths. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six C4- atoms to form CrC6 octahedra that share corners with three equivalent MoC6 octahedra, corners with three equivalent CrC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with nine CrC6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are three shorter (2.02 Å) and three longer (2.11 Å) Cr–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.67+ atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six Cr+2.67+ atoms to form CCr6 octahedra that share corners with six CCr3Mo3 octahedra and edges with twelve CCr6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the third C4- site, C4- is bonded to three equivalent Mo4+ and three equivalent Cr+2.67+ atoms to form a mixture of corner and edge-sharing CCr3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth C4- site, C4- is bonded to six Mo4+ atoms to form a mixture of corner and edge-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1758746
title: Materials Data on Ba5(SnS4)2 by Materials Project

description: Ba5(SnS4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.69 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.69–2.77 Å. In the second Sn3+ site, Sn3+ is bonded in a tetrahedral geometry to four S2- atoms. All Sn–S bond lengths are 2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn3+ atom. In the second S2- site, S2- is bonded to five Ba2+ and one Sn3+ atom to form distorted corner-sharing SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 1–40°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Ba2+ and one Sn3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn3+ atom.
DOI: 10.17188/1758747
title: Materials Data on TiAlV2 by Materials Project

description: TiV2Al crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent V, and two equivalent Al atoms. All Ti–Ti bond lengths are 2.69 Å. Both Ti–V bond lengths are 2.67 Å. Both Ti–Al bond lengths are 2.83 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to two equivalent Ti and six V atoms. There are two shorter (2.55 Å) and four longer (2.69 Å) V–V bond lengths. In the second V site, V is bonded in a 8-coordinate geometry to six V and two equivalent Al atoms. All V–V bond lengths are 2.69 Å. Both V–Al bond lengths are 2.67 Å. Al is bonded in a distorted body-centered cubic geometry to two equivalent Ti, two equivalent V, and four equivalent Al atoms. All Al–Al bond lengths are 2.69 Å.
DOI: 10.17188/1758748
title: Materials Data on Cr3Cu(PO4)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: 10.17188/1758749
title: Materials Data on SrNdNiO4 by Materials Project

description: NdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.74 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.92–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Ni3+ atom to form distorted OSrNd4Ni octahedra that share corners with seventeen OSr2Nd2Ni2 octahedra, edges with eight OSrNd4Ni octahedra, and faces with four equivalent OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Ni3+ atom to form distorted OSr4NdNi octahedra that share corners with seventeen OSr2Nd2Ni2 octahedra, edges with eight OSrNd4Ni octahedra, and faces with four equivalent OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Ni3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 9–53°.
DOI: 10.17188/1758750
title: Materials Data on FeOF by Materials Project

description: FeOF is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is two shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.10 Å) and two longer (2.13 Å) Fe–F bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. F1- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1758751
title: Materials Data on NiOsN2 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: 10.17188/1758752
title: Materials Data on NdRh3 by Materials Project

description: NdRh3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing NdRh12 cuboctahedra. All Nd–Rh bond lengths are 3.07 Å. Rh is bonded in a 10-coordinate geometry to four equivalent Nd and six equivalent Rh atoms. There are four shorter (2.66 Å) and two longer (3.08 Å) Rh–Rh bond lengths.
DOI: 10.17188/1758753
title: Materials Data on UBeO3 by Materials Project

description: BeUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent UO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.79 Å. U4+ is bonded to twelve equivalent O2- atoms to form UO12 cuboctahedra that share corners with twelve equivalent UO12 cuboctahedra, faces with six equivalent UO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All U–O bond lengths are 2.53 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent U4+ atoms.
DOI: 10.17188/1758754
title: Materials Data on U3Ga2Si3 by Materials Project

description: U3Ga2Si3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to three equivalent Ga and five Si atoms. There are one shorter (3.01 Å) and two longer (3.08 Å) U–Ga bond lengths. There are a spread of U–Si bond distances ranging from 2.88–3.04 Å. In the second U site, U is bonded in a 2-coordinate geometry to four equivalent Ga and six Si atoms. All U–Ga bond lengths are 3.06 Å. There are two shorter (2.72 Å) and four longer (2.95 Å) U–Si bond lengths. Ga is bonded in a 8-coordinate geometry to five U and three equivalent Si atoms. There are two shorter (2.58 Å) and one longer (2.65 Å) Ga–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five U and three equivalent Ga atoms. In the second Si site, Si is bonded to six U atoms to form corner-sharing SiU6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.
DOI: 10.17188/1758755
title: Materials Data on Ho2OsC2 by Materials Project

description: Ho2OsC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing HoC5 square pyramids. There are a spread of Ho–C bond distances ranging from 2.46–2.57 Å. In the second Ho3+ site, Ho3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Ho–C bond distances ranging from 2.53–2.56 Å. Os2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There are a spread of Os–C bond distances ranging from 1.94–1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Ho3+ and two equivalent Os2+ atoms to form a mixture of corner and edge-sharing CHo4Os2 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. In the second C4- site, C4- is bonded to five Ho3+ and one Os2+ atom to form a mixture of corner and edge-sharing CHo5Os octahedra. The corner-sharing octahedra tilt angles range from 3–39°.
DOI: 10.17188/1758756
title: Materials Data on Yb19Mg8 by Materials Project

description: Mg8Yb19 is Tungsten structured and crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of two Mg8Yb19 clusters. Mg is bonded in a 7-coordinate geometry to seven Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.41–3.58 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1758757
title: Materials Data on Fe2NiP by Materials Project

description: Fe2NiP crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent P atoms. There are one shorter (2.28 Å) and one longer (2.37 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.38 Å. Ni is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. P is bonded in a 9-coordinate geometry to five Fe and four equivalent Ni atoms.
DOI: 10.17188/1758758
title: Materials Data on PmBeO3 by Materials Project

description: BePmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.82 Å. Pm is bonded to twelve equivalent O atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Pm–O bond lengths are 2.57 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Pm atoms.
DOI: 10.6073/pasta/1a5cffbe1eb9701880596c240b6805cb
title: SBC LTER: Reef: Kelp Forest Community Dynamics: Fish abundance

description: These data describe the abundance and size of fish species as part of SBCLTER's kelp forest monitoring program to track long-term patterns in species abundance and diversity. This study began in 2000 in the Santa Barbara Channel, California, USA. The abundance and size of all taxa of resident kelp forest fish encountered along permanent transects are recorded at nine reef sites located along the mainland coast of the Santa Barbara Channel and at two sites on the north side of Santa Cruz Island. These sites reflect several oceanographic regimes in the channel and vary in distance from sources of terrestrial runoff. In these surveys, fish were counted in either a 40x2m benthic quadrat, or in the water parcel 0-2m off the bottom over the same area. The two tables in this data package include: 1) The annual benthic fish community survey which was conducted on 11 reefs once a year around late July or early August; and 2) The monthly fish survey which was conducted once a month at a subset of the sites (3 of the annual sites) The time period of data collection for the annual benthic fish community survey varied among the 11 kelp forest sites. Sampling at BULL, CARP, and NAPL began in 2000, sampling at the other 6 mainland sites (AHND, AQUE, IVEE, GOLB, ABUR, MOHK) began in 2001 (transects 3, 5, 6, 7, 8 at IVEE were added in 2011). Data collection at the two Santa Cruz Island sites (SCTW and SCDI) began in 2004. The monthly fish survey at ABUR (Transect 1, 2, and 3), AQUE (Transect1), and MOHK (Transect 1) in 2002. The Transect 2 and 3 at ABUR were discontinued in June 2006. See Methods for more information.
DOI: 10.17188/1758759
title: Materials Data on Sr3Al2P(O2F5)2 by Materials Project

description: Sr3Al2P(O2F5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.83 Å. There are a spread of Sr–F bond distances ranging from 2.38–2.70 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 2.84 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.93 Å. In the third Sr site, Sr is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.00 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Al–O bond length is 1.94 Å. There are a spread of Al–F bond distances ranging from 1.75–1.86 Å. In the second Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Al–O bond length is 1.90 Å. There are a spread of Al–F bond distances ranging from 1.83–1.86 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one P atom. There are ten inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two Sr and one Al atom. In the second F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the third F site, F is bonded in a 3-coordinate geometry to two Sr and one Al atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two Sr and one Al atom. In the eighth F site, F is bonded in a distorted linear geometry to one Sr and one Al atom. In the ninth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the tenth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom.
DOI: 10.17188/1758760
title: Materials Data on Sm3(SiNi3)2 by Materials Project

description: Sm3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.85 Å) and four longer (2.96 Å) Sm–Ni bond lengths. All Sm–Si bond lengths are 3.15 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Sm, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to six equivalent Sm and six equivalent Ni atoms to form a mixture of face and corner-sharing SiSm6Ni6 cuboctahedra.
DOI: 10.17188/1758761
title: Materials Data on Gd2W2O9 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: 10.17188/1758762
title: Materials Data on KLu(CO3)2 by Materials Project

description: KLu(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.20 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.45 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, one Lu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Lu3+, and one C4+ atom.