cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288390
title: Materials Data on Co3C9SeO9 by Materials Project

description: Co3C9SeO9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Co3C9SeO9 clusters. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one Se2- atom to form distorted corner-sharing CoC3Se tetrahedra. There are a spread of Co–C bond distances ranging from 1.77–1.79 Å. The Co–Se bond length is 2.29 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one Se2- atom to form distorted corner-sharing CoC3Se tetrahedra. There is one shorter (1.78 Å) and two longer (1.79 Å) Co–C bond length. The Co–Se bond length is 2.30 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one Se2- atom to form distorted corner-sharing CoC3Se tetrahedra. There is one shorter (1.77 Å) and two longer (1.79 Å) Co–C bond length. The Co–Se bond length is 2.29 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 5-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom.
DOI: 10.17188/1288391
title: Materials Data on Cd4NiH20(ClO)10 by Materials Project

description: NiCd4H16(O4Cl5)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two NiCd4H16(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. In each NiCd4H16(O4Cl5)2 sheet, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.07 Å) and two longer (2.11 Å) Ni–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.71 Å. In the second Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.41 Å. There are a spread of Cd–Cl bond distances ranging from 2.60–2.83 Å. There are eight 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. 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 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.11 Å. In the seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cd2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms.
DOI: 10.17188/1288392
title: Materials Data on NaFe9Si6B3H2O31 (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: 10.17188/1288393
title: Materials Data on CoH9(NO)6 by Materials Project

description: CoH9(NO)6 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four CoH9(NO)6 clusters. Co3+ is bonded in an octahedral geometry to six N atoms. There are a spread of Co–N bond distances ranging from 1.95–1.99 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1288394
title: Materials Data on CrH10SNO10 (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: 10.17188/1288395
title: Materials Data on CsFeH24(SeO10)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: 10.17188/1288396
title: Materials Data on VH10SO10 by Materials Project

description: VO4H2(H3O2)2H2SO2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ctk1g1258 molecules, two hydrogen molecules, two sulfur monoxide;hydrate molecules, and four water water molecules.
DOI: 10.17188/1288397
title: Materials Data on Fe3P2(H2O3)4 (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: 10.17188/1288398
title: Materials Data on Na2Cr(HO)8 by Materials Project

description: Na2Cr(HO)8 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 O2- atoms to form NaO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.94 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. There are eight 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 0.99 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1288399
title: Materials Data on VH10SO10 (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: 10.17188/1288400
title: Materials Data on VH24C8S2N2O9 (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: 10.17188/1288401
title: Materials Data on MnP2HO7 by Materials Project

description: MnP2HO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn3+ and one P5+ atom.
DOI: 10.17188/1288402
title: Materials Data on VZnHPbO5 by Materials Project

description: VZnPbHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.22 Å) Zn–O bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.82 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two equivalent Zn2+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Zn2+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1288403
title: Materials Data on MnZn2Si(HO3)2 by Materials Project

description: MnZn2Si(HO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.35 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Mn2+, one Zn2+, and one H1+ atom to form distorted edge-sharing OMn2ZnH trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Zn2+, one Si4+, and one H1+ atom to form distorted edge-sharing OZn2SiH trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Zn2+, and one H1+ atom.
DOI: 10.17188/1288412
title: Materials Data on Na2Ca6Mg7Fe(SiO3)16 (SG:5) 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: 10.17188/1288413
title: Materials Data on NiH10C2(N2O3)2 by Materials Project

description: NiC2H10(N2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NiC2H10(N2O3)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to two equivalent N2- and four O2- atoms. Both Ni–N bond lengths are 2.08 Å. There are two shorter (2.04 Å) and two longer (2.17 Å) Ni–O bond lengths. C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.37 Å. Both C–O bond lengths are 1.28 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Ni2+, one N2-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.
DOI: 10.17188/1288414
title: Materials Data on MoPH3O7 by Materials Project

description: MoPH3O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one MoPH3O7 sheet oriented in the (1, 0, -1) direction. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. 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 bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.