cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320598
title: Materials Data on AlSbO3 by Materials Project

description: AlSbO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are three shorter (1.99 Å) and three longer (2.15 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.76 Å) and three longer (1.85 Å) Al–O bond length. Sb3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ and one Sb3+ atom.
DOI: 10.17188/1320600
title: Materials Data on Al2Bi2O7 (SG:227) 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: 10.17188/1320601
title: Materials Data on AlSnO3 (SG:185) 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: 10.17188/1320603
title: Materials Data on YCoF5 by Materials Project

description: YCoF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.11–2.20 Å. Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.89 Å) and four longer (2.46 Å) Co–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. The F–Y bond length is 2.19 Å. Both F–Co bond lengths are 2.46 Å.
DOI: 10.17188/1320604
title: Materials Data on BiF5 by Materials Project

description: BiF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BiF5 ribbons oriented in the (0, 0, 1) direction. Bi5+ is bonded to six F1- atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Bi–F bond distances ranging from 2.00–2.18 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Bi5+ 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 bent 150 degrees geometry to two equivalent Bi5+ atoms.
DOI: 10.17188/1320605
title: Materials Data on ZnFeF4 by Materials Project

description: FeZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Fe–F bond distances ranging from 2.11–2.47 Å. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Fe–F bond distances ranging from 2.12–2.49 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.02–2.51 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.01–2.56 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms.
DOI: 10.17188/1320606
title: Materials Data on YVF5 by Materials Project

description: YVF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.09–2.23 Å. V2+ is bonded to six F1- atoms to form distorted VF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (2.04 Å) and four longer (2.44 Å) V–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Y3+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one V2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Y3+ and two equivalent V2+ atoms. The F–Y bond length is 2.23 Å. Both F–V bond lengths are 2.44 Å.
DOI: 10.17188/1320615
title: Materials Data on VZnF4 by Materials Project

description: VZnF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and corners with six equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.08–2.20 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with four equivalent ZnF5 square pyramids, and edges with two equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.10–2.17 Å. Zn2+ is bonded to five F1- atoms to form ZnF5 square pyramids that share corners with five VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one ZnF5 square pyramid. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zn–F bond distances ranging from 1.91–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one V2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one V2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1320616
title: Materials Data on BaTl(CoO3)2 (SG:44) 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: 10.17188/1320617
title: Materials Data on YFeO3 (SG:194) 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: 10.17188/1320618
title: Materials Data on YMoO3 by Materials Project

description: YMoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent MoO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.33 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.10 Å) and two longer (2.14 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mo3+ atom to form a mixture of corner and edge-sharing OY3Mo tetrahedra.
DOI: 10.17188/1320619
title: Materials Data on Sr2YAlW2O7 (SG:46) 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: 10.17188/1320620
title: Materials Data on YCrO3 by Materials Project

description: YCrO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent CrO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.29 Å. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.97 Å) and three longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Cr3+ atom to form a mixture of corner and edge-sharing OY3Cr tetrahedra.
DOI: 10.17188/1320621
title: Materials Data on Sr2YMn2AlO7 (SG:46) 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: 10.17188/1320622
title: Materials Data on YCoO3 by Materials Project

description: YCoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.30 Å) and two longer (2.80 Å) Y–O bond lengths. Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 trigonal bipyramids. There is two shorter (1.86 Å) and three longer (2.10 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Co3+ atom to form a mixture of edge and corner-sharing OY3Co tetrahedra.
DOI: 10.17188/1320623
title: Materials Data on Ca2Cr3O8 by Materials Project

description: Ca2Cr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven CrO6 octahedra, edges with three CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.92 Å) and two longer (1.98 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Cr4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Cr2 trigonal pyramids.
DOI: 10.17188/1320624
title: Materials Data on Mg3V2O7 (SG:36) 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: 10.17188/1320625
title: Materials Data on Sr2YGaW2O7 (SG:46) 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: 10.17188/1320626
title: Materials Data on Ca(MnS2)2 by Materials Project

description: Ca(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Ca–S bond lengths are 2.68 Å. Mn3+ is bonded to six equivalent S2- atoms to form distorted MnS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are four shorter (2.36 Å) and two longer (2.90 Å) Mn–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SCaMn3 tetrahedra.
DOI: 10.17188/1320627
title: Materials Data on Mg3Co2O7 by Materials Project

description: Mg3Co2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.64 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Co4+ atom to form distorted OMg3Co tetrahedra that share corners with six equivalent OMg3Co tetrahedra and a cornercorner with one OMg2Co2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Co4+ atoms to form distorted OMg2Co2 trigonal pyramids that share corners with two equivalent OMg3Co tetrahedra and corners with two equivalent OMg2Co2 trigonal pyramids.
DOI: 10.17188/1320628
title: Materials Data on Mg3Si3(CuO6)2 (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: 10.17188/1320629
title: Materials Data on Mg3Mo2O7 by Materials Project

description: Mg3Mo2O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Mg–O bond distances ranging from 2.04–2.11 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 2.01–2.71 Å. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five equivalent MoO6 octahedra and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Mo4+ atom to form distorted corner-sharing OMg3Mo tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mo4+ atoms to form distorted corner-sharing OMg2Mo2 tetrahedra.
DOI: 10.17188/1320630
title: Materials Data on Mg3Ti2(SiO4)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: 10.17188/1320631
title: Materials Data on Mg3Si3(AgO6)2 (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: 10.17188/1320632
title: Materials Data on Mg3Fe2O7 (SG:36) 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: 10.17188/1320633
title: Materials Data on Mg3Ni2O7 by Materials Project

description: Mg3Ni2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with eight equivalent MgO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–75°. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Ni–O bond distances ranging from 1.87–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Ni4+ atom to form distorted OMg3Ni tetrahedra that share corners with six equivalent OMg3Ni tetrahedra and a cornercorner with one OMg2Ni2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ni4+ atoms to form distorted OMg2Ni2 trigonal pyramids that share corners with two equivalent OMg3Ni tetrahedra and corners with two equivalent OMg2Ni2 trigonal pyramids.
DOI: 10.17188/1320634
title: Materials Data on Zn3Co2O7 by Materials Project

description: Co2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.61 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 2.00–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co4+ and three equivalent Zn2+ atoms to form distorted corner-sharing OZn3Co tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and three Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Co4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Co2 tetrahedra.