cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708024
title: Materials Data on CaTaNO2 by Materials Project

description: CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to three equivalent N3- and five O2- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.76 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.87 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. Both Ta–N bond lengths are 2.04 Å. There are two shorter (2.04 Å) and two longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. Both Ta–N bond lengths are 2.04 Å. There are two shorter (2.04 Å) and two longer (2.05 Å) Ta–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ta5+ atoms.
DOI: 10.17188/1708025
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with eighteen TiMg6Ti6 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.07–3.21 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with seven equivalent MgMg4Ti8 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with six equivalent MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.77–2.91 Å. In the second Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven equivalent MgMg4Ti8 cuboctahedra, faces with four equivalent MgMg4Ti8 cuboctahedra, and faces with sixteen TiMg6Ti6 cuboctahedra. There are two shorter (2.91 Å) and four longer (2.94 Å) Ti–Ti bond lengths.
DOI: 10.17188/1708026
title: Materials Data on Ni17(As3O16)2 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: 10.17188/1708027
title: Materials Data on Na3Si2PO8 by Materials Project

description: Na3Si2PO8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.35 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.34 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.37 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.74 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1708028
title: Materials Data on Dy2AgSb3 by Materials Project

description: (DySb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two DySb clusters. In each DySb cluster, Dy3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Dy–Sb bond length is 2.63 Å. Sb+2.33- is bonded in a single-bond geometry to one Dy3+ atom.
DOI: 10.17188/1708029
title: Materials Data on FeF3 by Materials Project

description: FeF3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There is three shorter (1.96 Å) and three longer (1.97 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Fe–F bond lengths are 1.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1708030
title: Materials Data on Li2CrFeO4 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: 10.17188/1708031
title: Materials Data on Zr4Zn by Materials Project

description: Zr4Zn is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Zr4Zn clusters. Zr is bonded in a single-bond geometry to one Zn atom. The Zr–Zn bond length is 2.52 Å. Zn is bonded in a tetrahedral geometry to four equivalent Zr atoms.
DOI: 10.17188/1708032
title: Materials Data on Tb2S3O20 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: 10.17188/1708033
title: Materials Data on SrCaNiWO6 by Materials Project

description: SrCaWNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ni–O bond distances ranging from 2.08–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one W6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one W6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one W6+, and one Ni2+ atom.
DOI: 10.17188/1708034
title: Materials Data on Ho3Si11Pt23 by Materials Project

description: Ho3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho3+ is bonded to eight equivalent Pt+1.26- atoms to form distorted corner-sharing HoPt8 cuboctahedra. All Ho–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.26- sites. In the first Pt+1.26- site, Pt+1.26- is bonded in a distorted square co-planar geometry to four equivalent Si+1.82+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.26- site, Pt+1.26- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and three Si+1.82+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.46 Å. In the third Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.51 Å. There are three inequivalent Si+1.82+ sites. In the first Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms. In the second Si+1.82+ site, Si+1.82+ is bonded in a body-centered cubic geometry to eight Pt+1.26- atoms. In the third Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms.
DOI: 10.17188/1708036
title: Materials Data on MnH4(SO6)2 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: 10.17188/1708037
title: Materials Data on CoPO4 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: 10.17188/1708038
title: Materials Data on Ce2ZrO6 by Materials Project

description: Ce2ZrO6 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.35 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zr–O bond lengths are 2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1708039
title: Materials Data on K3(Mo7O11)2 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: 10.17188/1708040
title: Materials Data on Rb2TlAuF6 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: 10.17188/1708041
title: Materials Data on Li10Ti3Mn5O16 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: 10.17188/1708042
title: Materials Data on K2Mn(SO6)2 by Materials Project

description: K2Mn(SO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.89–3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.89 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There is four shorter (1.84 Å) and two longer (1.98 Å) Mn–O bond length. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.47 Å) and one longer (1.58 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Mn, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mn atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent K and one Mn atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent K, one Mn, and one S atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom.
DOI: 10.17188/1708043
title: Materials Data on Li2MnV4CoO12 by Materials Project

description: Li2V4MnCoO12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.72 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent CoO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.73–1.89 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one V+4.50+, one Mn2+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiMnVCo tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.50+, one Mn2+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one Mn2+ atom.
DOI: 10.17188/1708044
title: Materials Data on K4MoC4(N2O)2 by Materials Project

description: K4MoC4(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.80–3.14 Å. There are one shorter (2.63 Å) and one longer (2.93 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to three N3- and one O2- atom to form distorted corner-sharing KN3O tetrahedra. There are a spread of K–N bond distances ranging from 2.80–2.91 Å. The K–O bond length is 2.60 Å. Mo6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.87 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+1.50+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+1.50+ atom. O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom.
DOI: 10.17188/1708045
title: Materials Data on TiVOs2 by Materials Project

description: TiVOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiVOs2 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Ti–Os bond lengths are 2.27 Å. V2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both V–Os bond lengths are 2.24 Å. Os2- is bonded in a linear geometry to one Ti2+ and one V2+ atom.
DOI: 10.17188/1708046
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to three equivalent Mg and eleven Si atoms. There are two shorter (3.07 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.84–3.26 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five equivalent Mg and four Si atoms. There are three shorter (2.52 Å) and one longer (2.57 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to six equivalent Mg and four Si atoms. The Si–Si bond length is 2.48 Å.
DOI: 10.17188/1708047
title: Materials Data on In3Pt by Materials Project

description: PtIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve In atoms to form PtIn12 cuboctahedra that share corners with four equivalent PtIn12 cuboctahedra, corners with eight equivalent InIn8Pt4 cuboctahedra, edges with eight equivalent PtIn12 cuboctahedra, edges with sixteen equivalent InIn8Pt4 cuboctahedra, faces with four equivalent PtIn12 cuboctahedra, and faces with fourteen InIn8Pt4 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.15 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pt and eight In atoms to form distorted InIn8Pt4 cuboctahedra that share corners with twelve equivalent InIn8Pt4 cuboctahedra, edges with eight equivalent PtIn12 cuboctahedra, edges with sixteen InIn8Pt4 cuboctahedra, faces with four equivalent PtIn12 cuboctahedra, and faces with fourteen InIn8Pt4 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.15 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Pt and eight equivalent In atoms to form distorted InIn8Pt4 cuboctahedra that share corners with four equivalent InIn8Pt4 cuboctahedra, corners with eight equivalent PtIn12 cuboctahedra, edges with twenty-four InIn8Pt4 cuboctahedra, faces with six equivalent PtIn12 cuboctahedra, and faces with twelve InIn8Pt4 cuboctahedra.