cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697591
title: Materials Data on Mn(PbN)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: 10.17188/1697592
title: Materials Data on NdNiO2 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: 10.17188/1697593
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.16 Å) and two longer (2.19 Å) Li–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.01 Å) and two longer (2.12 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1697594
title: Materials Data on V2Sn4H24C8O9 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: 10.17188/1697595
title: Materials Data on H12OsSN4O7 by Materials Project

description: (OsH12(N2O)2)2(SO4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules, four water molecules, and four OsH12(N2O)2 clusters. In two of the OsH12(N2O)2 clusters, Os8+ is bonded in an octahedral geometry to four N1- and two equivalent O2- atoms. All Os–N bond lengths are 2.14 Å. Both Os–O bond lengths are 1.75 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one Os8+ atom. In two of the OsH12(N2O)2 clusters, Os8+ is bonded in an octahedral geometry to four N1- and two equivalent O2- atoms. All Os–N bond lengths are 2.14 Å. Both Os–O bond lengths are 1.75 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one Os8+ atom.
DOI: 10.17188/1697596
title: Materials Data on Co2BO4 by Materials Project

description: Co2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.83–2.17 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Co+2.50+ and one B3+ atom.
DOI: 10.17188/1697597
title: Materials Data on Nb4FeSe8 by Materials Project

description: Nb4FeSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent FeSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent FeSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.59 Å) and four longer (2.64 Å) Nb–Se bond lengths. Fe2+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one Fe2+ atom.
DOI: 10.17188/1697598
title: Materials Data on BaYMnCuO5 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: 10.17188/1697599
title: Materials Data on Rb12Sn2Sb6O by Materials Project

description: Rb12Sn2Sb6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two equivalent Rb1+ and six equivalent Sb3- atoms. There are one shorter (3.74 Å) and one longer (3.76 Å) Rb–Rb bond lengths. There are a spread of Rb–Sb bond distances ranging from 4.03–4.18 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to four equivalent Sb3- and one O2- atom. There are one shorter (3.69 Å) and three longer (3.91 Å) Rb–Sb bond lengths. The Rb–O bond length is 2.82 Å. Sn4+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Sn–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 11-coordinate geometry to ten Rb1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Rb1+ atoms.
DOI: 10.17188/1697600
title: Materials Data on Th2AsNO by Materials Project

description: Th2AsNO crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 4-coordinate geometry to three equivalent As3-, one N3-, and three equivalent O2- atoms. All Th–As bond lengths are 3.04 Å. The Th–N bond length is 2.35 Å. All Th–O bond lengths are 2.42 Å. In the second Th4+ site, Th4+ is bonded in a 4-coordinate geometry to three equivalent As3-, three equivalent N3-, and one O2- atom. All Th–As bond lengths are 3.10 Å. All Th–N bond lengths are 2.45 Å. The Th–O bond length is 2.43 Å. As3- is bonded to six Th4+ atoms to form AsTh6 octahedra that share corners with six equivalent NTh4 tetrahedra, corners with six equivalent OTh4 tetrahedra, edges with six equivalent AsTh6 octahedra, edges with three equivalent NTh4 tetrahedra, and edges with three equivalent OTh4 tetrahedra. N3- is bonded to four Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent AsTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent AsTh6 octahedra, and edges with three equivalent OTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with six equivalent AsTh6 octahedra, corners with six equivalent OTh4 tetrahedra, edges with three equivalent AsTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°.
DOI: 10.17188/1697601
title: Materials Data on YbCu2Ni3 by Materials Project

description: YbNi3Cu2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Yb is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Cu atoms. There are four shorter (3.13 Å) and eight longer (3.14 Å) Yb–Ni bond lengths. There are four shorter (2.80 Å) and two longer (2.81 Å) Yb–Cu bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Yb, four equivalent Ni, and four equivalent Cu atoms to form a mixture of corner, edge, and face-sharing NiYb4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Cu bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Yb, four Ni, and four equivalent Cu atoms to form a mixture of corner, edge, and face-sharing NiYb4Cu4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. All Ni–Cu bond lengths are 2.43 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Yb and six Ni atoms.
DOI: 10.17188/1697602
title: Materials Data on V2O3F 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: 10.17188/1697604
title: Materials Data on BeAsRu2 by Materials Project

description: BeRu2As is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Be–Ru bond lengths are 2.53 Å. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent As atoms. All Ru–As bond lengths are 2.53 Å. As is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1697606
title: Materials Data on Tb2Al5Ge2 by Materials Project

description: Tb2Al5Ge2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Tb is bonded in a 3-coordinate geometry to ten Al and four equivalent Ge atoms. There are a spread of Tb–Al bond distances ranging from 3.22–3.47 Å. There are a spread of Tb–Ge bond distances ranging from 3.06–3.28 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Tb and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–2.88 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to four equivalent Tb, four equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.84 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to four equivalent Tb, three Al, and four equivalent Ge atoms. Both Al–Al bond lengths are 2.88 Å. There are two shorter (2.68 Å) and two longer (2.85 Å) Al–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Al atoms.
DOI: 10.17188/1697607
title: Materials Data on Al2O3 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: 10.17188/1697608
title: Materials Data on Li5NiO4 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: 10.17188/1697609
title: Materials Data on K(PO4)2 by Materials Project

description: K(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.
DOI: 10.17188/1697610
title: Materials Data on Co2OF3 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: 10.17188/1697612
title: Materials Data on HfMo2 by Materials Project

description: HfMo2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four HfMo2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Hf–Mo bond lengths are 2.87 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Hf atoms.
DOI: 10.17188/1697613
title: Materials Data on LaMn2O5 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: 10.17188/1697614
title: Materials Data on CaB2H13N3 by Materials Project

description: CaB2N3H13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaB2N3H13 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to three N3- and five H1+ atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Ca–N bond lengths. There are a spread of Ca–H bond distances ranging from 2.34–2.70 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.57 Å. There are a spread of B–H bond distances ranging from 1.23–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.54 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Ca2+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ca2+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1697615
title: Materials Data on UCr(HO3)2 by Materials Project

description: UCr(HO3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four UCr(HO3)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.66 Å) and one longer (2.69 Å) U–H bond lengths. There are a spread of U–O bond distances ranging from 1.79–2.29 Å. In the second U6+ site, U6+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) U–H bond lengths. There are a spread of U–O bond distances ranging from 1.80–2.29 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. In the second Cr4+ site, Cr4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Cr4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr4+ atom.
DOI: 10.17188/1697616
title: Materials Data on La3Mn3O10 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