cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288011
title: Materials Data on H12WN3(OF)3 by Materials Project

description: (NH4)3WO3F3 is beta Sn-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one (NH4)3WO3F3 cluster. W6+ is bonded in a 5-coordinate geometry to one N3-, three O2-, and one F1- atom. The W–N bond length is 2.17 Å. There is one shorter (1.80 Å) and two longer (1.81 Å) W–O bond length. The W–F bond length is 2.04 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.08 Å. In the second N3- site, N3- is bonded in a water-like geometry to one W6+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are twelve 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 distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.55 Å. 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 linear geometry to one O2- and one F1- atom. The H–O bond length is 1.26 Å. The H–F bond length is 1.08 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms.
DOI: 10.17188/1288012
title: Materials Data on VP(H2O3)2 (SG:14) 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: 10.17188/1288013
title: Materials Data on MoH8N2O5F2 by Materials Project

description: MoN2H8O5F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoN2H8O5F2 clusters. Mo6+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. There are one shorter (1.99 Å) and one longer (2.12 Å) Mo–F bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. In the second N1- site, N1- is bonded in a distorted tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.60 Å. There are eight 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. In the seventh H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.49 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mo6+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1288014
title: Materials Data on Mn3H24(O3F2)4 by Materials Project

description: Mn(H2O)6(MnH4(OF2)2)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one manganese hexahydrate molecule, two water molecules, and two MnH4(OF2)2 clusters. In each MnH4(OF2)2 cluster, Mn+2.67+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.21 Å) and one longer (2.33 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 1.88–1.91 Å. There are four 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 0.99 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn+2.67+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn+2.67+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn+2.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn+2.67+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Mn+2.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mn+2.67+ atom.
DOI: 10.17188/1288015
title: Materials Data on Mg11AlFeSi11O36 (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: 10.17188/1288016
title: Materials Data on CoP2H18(NF2)6 (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: 10.17188/1288017
title: Materials Data on NiH12SO10 (SG:96) 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: 10.17188/1288018
title: Materials Data on TiCdFe(PO4)3 (SG:161) 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: 10.17188/1288019
title: Materials Data on KCuTe by Materials Project

description: KCuTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedral tilt angles are 42°. All K–Te bond lengths are 3.62 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Te2- atoms. All Cu–Te bond lengths are 2.58 Å. Te2- is bonded in a 3-coordinate geometry to six equivalent K1+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1288020
title: Materials Data on ZrFeP3PbO12 by Materials Project

description: PbFeZrP3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.13 Å) Fe–O bond lengths. Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (3.03 Å) Pb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1288021
title: Materials Data on CaFeSn(PO4)3 by Materials Project

description: CaFeSn(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.48 Å) Ca–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.09 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1288027
title: Materials Data on NiH12(BrO6)2 (SG:205) 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: 10.17188/1288028
title: Materials Data on NiB6(H8O9)2 (SG:14) 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: 10.17188/1288029
title: Materials Data on KMnH5(SO5)2 by Materials Project

description: KMnH5(SO5)2 is beta Polonium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KMnH5(SO5)2 cluster. K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.62 Å. Mn2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. There are five 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 1.01 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 1.01 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.70–1.84 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1288030
title: Materials Data on MoH2Cl2O3 by Materials Project

description: MoH2O3Cl2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two MoH2O3Cl2 ribbons oriented in the (1, 0, 0) direction. Mo6+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.37 Å. Both Mo–Cl bond lengths are 2.36 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. Cl1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1288031
title: Materials Data on K2FeH2OF5 (SG:15) 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: 10.17188/1288032
title: Materials Data on KMnH4Cl3O2 by Materials Project

description: KMnH4O2Cl3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KMnH4O2Cl3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to one H1+, one O2-, and four Cl1- atoms. The K–H bond length is 2.90 Å. The K–O bond length is 3.31 Å. There are a spread of K–Cl bond distances ranging from 2.78–3.28 Å. Mn2+ is bonded in a distorted linear geometry to two O2- and two Cl1- atoms. There is one shorter (1.63 Å) and one longer (1.68 Å) Mn–O bond length. There are one shorter (2.77 Å) and one longer (2.96 Å) Mn–Cl bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 0.95 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.42 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Mn2+, and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Mn2+ atom.
DOI: 10.17188/1288033
title: Materials Data on CoPH6O6F (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: 10.17188/1288034
title: Materials Data on CoH6C2S2N2O3 by Materials Project

description: CoC2H4S2(NO)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two CoC2H4S2(NO)2 sheets oriented in the (1, 0, 0) direction. In each CoC2H4S2(NO)2 sheet, Co2+ is bonded in a distorted octahedral geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Co–N bond lengths are 2.01 Å. Both Co–S bond lengths are 2.60 Å. Both Co–O bond lengths are 2.10 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. 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 0.99 Å. S2- is bonded in a distorted water-like geometry to one Co2+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.
DOI: 10.17188/1288036
title: Materials Data on Na2Cr2O7 (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: 10.17188/1288037
title: Materials Data on K4Na2FeH3F12 (SG:3) 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: 10.17188/1288038
title: Materials Data on SrTiFe(PO4)3 (SG:161) 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: 10.17188/1288040
title: Materials Data on CoH12SO10 (SG:15) 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