cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715911
title: Materials Data on Li2CrSi4O11 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: 10.17188/1715912
title: Materials Data on Li3YSb2 by Materials Project

description: Li3YSb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six equivalent YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.72 Å) and one longer (2.90 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent YSb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.19 Å. Y3+ is bonded to six equivalent Sb3- atoms to form YSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent YSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Y–Sb bond lengths are 3.18 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Y3+ atoms.
DOI: 10.17188/1715913
title: Materials Data on Co3(O2F)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: 10.17188/1715914
title: Materials Data on TmSi by Materials Project

description: TmSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to seven equivalent Si atoms. There are a spread of Tm–Si bond distances ranging from 2.91–3.09 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Tm and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å.
DOI: 10.17188/1715915
title: Materials Data on Na3LuCl6 by Materials Project

description: Na3LuCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent LuCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Na–Cl bond distances ranging from 2.76–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.82–3.51 Å. Lu3+ is bonded to six Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Lu–Cl bond distances ranging from 2.58–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Lu3+ atom to form distorted corner-sharing ClNa3Lu trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Na1+ and one Lu3+ atom.
DOI: 10.17188/1715916
title: Materials Data on CuSi2P3 by Materials Project

description: CuSi2P3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two copper molecules and one Si2P3 sheet oriented in the (0, 0, 1) direction. In the Si2P3 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.33 Å) Si–P bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P+2.33+ site, P+2.33+ is bonded in a distorted single-bond geometry to one Si4- atom.
DOI: 10.17188/1715917
title: Materials Data on Li4TiCo3O8 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: 10.17188/1715918
title: Materials Data on LiVBi by Materials Project

description: LiVBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Bi atoms. All Li–V bond lengths are 2.72 Å. All Li–Bi bond lengths are 2.72 Å. V is bonded to four equivalent Li and six equivalent Bi atoms to form distorted VLi4Bi6 tetrahedra that share corners with four equivalent BiLi4V6 tetrahedra, corners with six equivalent VLi4Bi6 tetrahedra, edges with six equivalent BiLi4V6 tetrahedra, and faces with twelve equivalent VLi4Bi6 tetrahedra. All V–Bi bond lengths are 3.14 Å. Bi is bonded to four equivalent Li and six equivalent V atoms to form distorted BiLi4V6 tetrahedra that share corners with four equivalent VLi4Bi6 tetrahedra, corners with six equivalent BiLi4V6 tetrahedra, edges with six equivalent VLi4Bi6 tetrahedra, and faces with twelve equivalent BiLi4V6 tetrahedra.
DOI: 10.17188/1715919
title: Materials Data on KSi5BO13 by Materials Project

description: KBSi5O13 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.49 Å) B–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one B and one Si atom. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one B, and one Si atom.
DOI: 10.17188/1715920
title: Materials Data on CeTl5Co2(NO2)12 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: 10.17188/1715922
title: Materials Data on Nb2TcRu by Materials Project

description: Nb2TcRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ru atoms. All Nb–Tc bond lengths are 2.76 Å. All Nb–Ru bond lengths are 2.76 Å. Tc is bonded in a distorted body-centered cubic geometry to eight equivalent Nb atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Nb atoms.
DOI: 10.17188/1715923
title: Materials Data on Zr2CoPt by Materials Project

description: Zr2CoPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2CoPt ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Co and one Pt atom. The Zr–Co bond length is 2.21 Å. The Zr–Pt bond length is 2.54 Å. Co is bonded in a linear geometry to two equivalent Zr atoms. Pt is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1715924
title: Materials Data on TbS2 by Materials Project

description: TbS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tb4+ and one S2- atom. The S–S bond length is 2.17 Å. In the second S2- site, S2- is bonded to five equivalent Tb4+ atoms to form a mixture of distorted corner and edge-sharing STb5 trigonal bipyramids.
DOI: 10.17188/1715925
title: Materials Data on Dy2MnNiO6 by Materials Project

description: Dy2NiMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.66 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Ni–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing ODy2MnNi trigonal pyramids.
DOI: 10.17188/1715926
title: Materials Data on Li2MnNi3O8 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: 10.17188/1715927
title: Materials Data on Li(CoO2)2 by Materials Project

description: Li(CoO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. There are three inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Co–O bond distances ranging from 1.83–2.12 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.85 Å) and four longer (1.92 Å) Co–O bond length. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are two shorter (1.97 Å) and four longer (2.03 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Co+3.50+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with two equivalent OLi2Co3 square pyramids, corners with five equivalent OLiCo3 trigonal pyramids, an edgeedge with one OLi2Co3 square pyramid, edges with four equivalent OLi2Co3 trigonal bipyramids, and edges with three equivalent OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co+3.50+ atoms to form OLiCo3 trigonal pyramids that share corners with two equivalent OLi2Co3 square pyramids, corners with five equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, edges with three equivalent OLi2Co3 trigonal bipyramids, and edges with two equivalent OLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.50+ atoms to form OLi2Co3 square pyramids that share corners with three equivalent OLi2Co3 square pyramids, corners with two equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, edges with three equivalent OLi2Co3 square pyramids, and an edgeedge with one OLi2Co3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.
DOI: 10.17188/1715928
title: Materials Data on H9C3SN4O3 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: 10.17188/1715929
title: Materials Data on NaYb3Ti2(SbO7)2 by Materials Project

description: NaYb3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent YbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.21–2.57 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.20–2.62 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There is two shorter (1.94 Å) and four longer (1.97 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (1.99 Å) and two longer (2.01 Å) Sb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to one Na1+, one Yb3+, and two equivalent Sb5+ atoms to form distorted ONaYbSb2 tetrahedra that share corners with six ONaYbSb2 tetrahedra and an edgeedge with one ONaYb3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Yb3+ atoms to form a mixture of edge and corner-sharing ONaYb3 tetrahedra.
DOI: 10.17188/1715930
title: Materials Data on Li2PWO4F 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: 10.17188/1715931
title: Materials Data on Al(CN)3 by Materials Project

description: Al(CN)3 is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Al(CN)3 clusters. Al3+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Al–N bond lengths are 1.97 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Al3+ and one C2+ atom.
DOI: 10.17188/1715932
title: Materials Data on Cu3Mo(HO2)4 by Materials Project

description: MoCu3(HO2)4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO4 tetrahedra and edges with four equivalent CuO6 octahedra. There are four shorter (2.02 Å) and two longer (2.38 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.41 Å) Cu–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Cu2+ atoms.
DOI: 10.17188/1715933
title: Materials Data on Sc2GaPd by Materials Project

description: Sc2PdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PdGa ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pd and one Ga atom. The Sc–Pd bond length is 2.40 Å. The Sc–Ga bond length is 2.64 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms. Ga is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1715934
title: Materials Data on Zn2CrWO6 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: 10.17188/1715935
title: Materials Data on CuPS2 by Materials Project

description: CuPS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent PS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.42 Å) Cu–S bond lengths. P3+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent PS4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.38 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three equivalent P3+ atoms. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one P3+ atom to form corner-sharing SCu3P tetrahedra.
DOI: 10.17188/1715936
title: Materials Data on MnFe5(PO4)6 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