cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285467
title: Materials Data on K2H2C3S2O7F6 by Materials Project

description: K2C3H2S2O7F6 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 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.72–2.86 Å. There are one shorter (2.81 Å) and one longer (2.97 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.83–3.11 Å. The K–F bond length is 2.83 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.37 Å. There are two 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. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1285468
title: Materials Data on CaAl2Si2(H2O5)2 by Materials Project

description: CaAl2Si2O7(OH)2H2O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four water molecules and one CaAl2Si2O7(OH)2 framework. In the CaAl2Si2O7(OH)2 framework, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra and corners with six equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.37 Å) and one longer (2.57 Å) Ca–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.91–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent CaO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1285469
title: Materials Data on CdH16C4S4(N4Cl)2 by Materials Project

description: CdC4H16S4(N4Cl)2 is Tungsten structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CdC4H16S4(N4Cl)2 clusters. Cd2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.73 Å) and two longer (2.82 Å) Cd–S bond lengths. Both Cd–Cl bond lengths are 2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.71 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1285472
title: Materials Data on Li2HN by Materials Project

description: Li2NH crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two equivalent Li1+, four N3-, and two equivalent H1+ atoms. Both Li–Li bond lengths are 2.22 Å. There are two shorter (2.12 Å) and two longer (2.15 Å) Li–N bond lengths. Both Li–H bond lengths are 1.97 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.16 Å) and two longer (2.33 Å) Li–N bond lengths. Both Li–H bond lengths are 2.19 Å. In the third Li1+ site, Li1+ is bonded to two equivalent Li1+ and four N3- atoms to form corner-sharing LiLi2N4 tetrahedra. Both Li–Li bond lengths are 2.29 Å. There are two shorter (1.96 Å) and two longer (2.07 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight Li1+ and six N3- atoms. All Li–Li bond lengths are 2.29 Å. There are four shorter (2.37 Å) and two longer (2.44 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+, three N3-, and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.10–2.14 Å. There are one shorter (2.05 Å) and one longer (2.12 Å) Li–H bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to eight Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to seven Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom.
DOI: 10.17188/1285473
title: Materials Data on Ni(PO3)3 (SG: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: 10.17188/1285474
title: Materials Data on Na2H6C4O7 by Materials Project

description: Na2C2H6O5(CO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight formaldehyde molecules and two Na2C2H6O5 sheets oriented in the (0, 0, 1) direction. In each Na2C2H6O5 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. 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 0.99 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 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1285475
title: Materials Data on Al2CoO4 (SG:156) 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: 10.17188/1285476
title: Materials Data on LiCr3O8 (SG:58) 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: 10.17188/1285477
title: Materials Data on Li3(WO3)8 (SG:200) 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: 10.17188/1285478
title: Materials Data on Li4MoO5 (SG:79) 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: 10.17188/1285480
title: Materials Data on LiFe2(PO4)3 by Materials Project

description: LiFe2(PO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (1.94 Å) and four longer (2.13 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There is two shorter (1.95 Å) and four longer (2.04 Å) Fe–O bond length. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom.
DOI: 10.17188/1285481
title: Materials Data on WO3 (SG:1) 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: 10.17188/1285482
title: Materials Data on Na3(W2O3)2 by Materials Project

description: Na3(W2O3)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.67 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. W+2.25+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.03 Å) W–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of distorted corner and edge-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa3W2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of corner, edge, and face-sharing ONa3W2 trigonal bipyramids.
DOI: 10.17188/1285483
title: Materials Data on Nb2CoO6 by Materials Project

description: CoNb2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five equivalent CoO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with six equivalent CoO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Nb–O bond distances ranging from 1.98–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight NbO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms.
DOI: 10.17188/1285484
title: Materials Data on Al2NiO4 (SG:8) 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: 10.17188/1285485
title: Materials Data on Ti7Fe13O30 (SG:1) 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: 10.17188/1285486
title: Materials Data on Co8As3O16 by Materials Project

description: Co8As3O16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Co+2.12+ sites. In the first Co+2.12+ site, Co+2.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are four shorter (2.13 Å) and two longer (2.18 Å) Co–O bond lengths. In the second Co+2.12+ site, Co+2.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Co–O bond distances ranging from 2.06–2.19 Å. In the third Co+2.12+ site, Co+2.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.12 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share edges with ten CoO6 octahedra. There is four shorter (1.87 Å) and two longer (1.88 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+2.12+ and one As5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+2.12+ and one As5+ atom. In the third O2- site, O2- is bonded to four Co+2.12+ and one As5+ atom to form OCo4As square pyramids that share corners with three equivalent OCo4As square pyramids and edges with three equivalent OCo5 square pyramids. In the fourth O2- site, O2- is bonded to five Co+2.12+ atoms to form OCo5 square pyramids that share corners with two equivalent OCo5 square pyramids and edges with three equivalent OCo4As square pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.12+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.12+ and one As5+ atom.
DOI: 10.17188/1285487
title: Materials Data on MnSiO3 (SG:88) 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