cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320876
title: Materials Data on Mg2TaAgO6 by Materials Project

description: Mg2TaAgO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.63 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.62 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.02–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Ta5+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mg2+, one Ta5+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ag3+ atoms to form corner-sharing OMg2Ag2 tetrahedra.
DOI: 10.17188/1320877
title: Materials Data on Ca2TaBiO6 by Materials Project

description: Ca2TaBiO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ta–O bond distances ranging from 1.98–2.14 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Bi–O bond distances ranging from 2.25–2.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent OCa2Ta2 tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent OCa2Ta2 tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids.
DOI: 10.17188/1320889
title: Materials Data on Ca2TaSnO6 by Materials Project

description: Ca2TaSnO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Ta–O bond distances ranging from 1.99–2.10 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Sn–O bond distances ranging from 2.10–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Sn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Sn3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra.
DOI: 10.17188/1320890
title: Materials Data on Nb2Zn2CoO8 (SG:15) 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: 10.17188/1320891
title: Materials Data on TaZn2BiO6 by Materials Project

description: TaZn2BiO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ta–O bond distances ranging from 1.96–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 57–79°. There are three shorter (2.02 Å) and one longer (2.14 Å) Zn–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent TaO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two equivalent Bi3+ atoms to form distorted corner-sharing OZn2Bi2 tetrahedra.
DOI: 10.17188/1320892
title: Materials Data on TaZn2AgO6 by Materials Project

description: TaAgZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.75 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.69 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Ag3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Ag3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form corner-sharing OZn2Ag2 tetrahedra.
DOI: 10.17188/1320893
title: Materials Data on Mg2Nb2NiO8 (SG:15) 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: 10.17188/1320894
title: Materials Data on TaZn2SnO6 by Materials Project

description: TaZn2SnO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ta–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.13 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sn–O bond distances ranging from 2.15–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sn3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sn3+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OZn2Sn2 tetrahedra.
DOI: 10.17188/1320895
title: Materials Data on TaTiZn2O6 by Materials Project

description: TiTaZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ta–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.37 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ta4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ta4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta4+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.
DOI: 10.17188/1320896
title: Materials Data on Y2Si3(SnO4)3 (SG:230) 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: 10.17188/1320897
title: Materials Data on Mg2TaSnO6 by Materials Project

description: Mg2TaSnO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 65–82°. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SnO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Sn–O bond distances ranging from 2.15–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Sn3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Sn3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OMg2Sn2 tetrahedra.
DOI: 10.17188/1320898
title: Materials Data on Ca3Ti2(GeO4)3 by Materials Project

description: Ca3Ti2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.56 Å) Ca–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 2.05 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.80 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti3+, and one Ge4+ atom.
DOI: 10.17188/1320899
title: Materials Data on Mg3Ti2(GeO4)3 by Materials Project

description: Mg3Ti2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.43 Å) Mg–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 2.03 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ti3+, and one Ge4+ atom.
DOI: 10.17188/1320900
title: Materials Data on Ca2TaAgO6 by Materials Project

description: Ca2TaAgO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.61 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.06–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ta5+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ta5+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form corner-sharing OCa2Ag2 tetrahedra.
DOI: 10.17188/1320901
title: Materials Data on Ca3Cu2(GeO4)3 by Materials Project

description: Ca3Cu2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.53 Å) Ca–O bond lengths. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Cu–O bond lengths are 2.04 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one Ge4+ atom.
DOI: 10.17188/1320902
title: Materials Data on Ge3(TeO6)2 by Materials Project

description: Ge3(TeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ge–O bond lengths are 1.78 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one Te6+ atom.
DOI: 10.17188/1320903
title: Materials Data on Ti2Zn3(GeO4)3 by Materials Project

description: Ti2Zn3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 2.01 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to one Ti3+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.34943/24268e41-dcca-49c1-b40f-e06b6f040bcb
title: British Columbia South Coast Drifter Buoy Deployed 2017-07-16

description: The Xeos Technologies Osker SN 408 was deployed on 2017-07-16 on British Columbia South Coast. These are drifter deployments that were deployed at a latitude less than 50 degrees along the British Columbia coast. This device is a Drifter Buoy. Drifter buoys float on the sea surface and are used to investigate ocean currents and other parameters like temperature and salinity. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/3226a944-ec0a-4f78-8826-9b8fbbf30122
title: British Columbia South Coast Drifter Buoy Deployed 2017-10-06

description: The Xeos Technologies Osker SN 490 was deployed on 2017-10-06 on British Columbia South Coast. These are drifter deployments that were deployed at a latitude less than 50 degrees along the British Columbia coast. This device is a Drifter Buoy. Drifter buoys float on the sea surface and are used to investigate ocean currents and other parameters like temperature and salinity. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/328a3692-f56e-4a4e-97b2-9b84a6c5fcd5
title: British Columbia North Coast Drifter Buoy Deployed 2017-07-07

description: The Xeos Technologies Osker SN 491 was deployed on 2017-07-07 on British Columbia North Coast. These are drifter deployments that were deployed at a latitude greater than 50 degrees along the British Columbia coast. This device is a Drifter Buoy. Drifter buoys float on the sea surface and are used to investigate ocean currents and other parameters like temperature and salinity. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.