cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684373
title: Materials Data on Cs3(Na13In24)2 by Materials Project

description: Cs3(Na13In24)2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to eight Na and twelve In atoms. There are four shorter (4.07 Å) and four longer (4.13 Å) Cs–Na bond lengths. There are four shorter (4.06 Å) and eight longer (4.26 Å) Cs–In bond lengths. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to two equivalent Cs and twelve In atoms. There are four shorter (3.33 Å) and eight longer (3.50 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to one Cs, three Na, and ten In atoms. There are two shorter (3.69 Å) and one longer (3.87 Å) Na–Na bond lengths. There are a spread of Na–In bond distances ranging from 3.36–3.70 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to four Na and twelve In atoms. The Na–Na bond length is 3.49 Å. There are a spread of Na–In bond distances ranging from 3.56–3.80 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to two equivalent Cs, four equivalent Na, and eight equivalent In atoms. All Na–In bond lengths are 3.45 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to one Cs, six Na, and five In atoms. There are a spread of In–In bond distances ranging from 2.96–3.19 Å. In the second In site, In is bonded in a 12-coordinate geometry to one Cs, six Na, and five In atoms. There are a spread of In–In bond distances ranging from 3.13–3.23 Å. In the third In site, In is bonded in a 11-coordinate geometry to five Na and six In atoms. There are one shorter (3.06 Å) and four longer (3.13 Å) In–In bond lengths.
DOI: 10.6084/m9.figshare.13348154.v1
title: Metadata record for: Reference carbon cycle dataset for typical Chinese forests via colocated observations and data assimilation

description: This dataset contains key characteristics about the data described in the Data Descriptor Reference carbon cycle dataset for typical Chinese forests via colocated observations and data assimilation. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format
DOI: 10.17188/1684374
title: Materials Data on MnMoAs2 by Materials Project

description: MoMnAs2 is Modderite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mo4+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent MoAs6 octahedra, edges with two equivalent MoAs6 octahedra, edges with four equivalent MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mo–As bond distances ranging from 2.48–2.67 Å. Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four equivalent MoAs6 octahedra, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–As bond distances ranging from 2.49–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Mo4+ and three equivalent Mn2+ atoms. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three equivalent Mo4+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1684375
title: Materials Data on Zn(Mo4O5)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: 10.17188/1684376
title: Materials Data on NbCr3(CuS4)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: 10.17188/1684378
title: Materials Data on TmCo2Sn by Materials Project

description: TmCo2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sn atoms. All Tm–Co bond lengths are 2.76 Å. All Tm–Sn bond lengths are 3.19 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Sn atoms. All Co–Sn bond lengths are 2.76 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Tm and eight equivalent Co atoms.
DOI: 10.17188/1684379
title: Materials Data on CuNi3S8 by Materials Project

description: Ni3CuS8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ni2+ is bonded to six S1- atoms to form NiS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ni–S bond distances ranging from 2.36–2.40 Å. Cu2+ is bonded to six equivalent S1- atoms to form CuS6 octahedra that share corners with twelve equivalent NiS6 octahedra and corners with six equivalent SCuNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. All Cu–S bond lengths are 2.45 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to three equivalent Ni2+ and one S1- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.07 Å. In the second S1- site, S1- is bonded to two equivalent Ni2+, one Cu2+, and one S1- atom to form distorted SCuNi2S tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°. The S–S bond length is 2.07 Å.
DOI: 10.17188/1684380
title: Materials Data on Li2Mn3P5O18 by Materials Project

description: Li2Mn3P5O18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. 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 four equivalent MnO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom.
DOI: 10.17188/1684381
title: Materials Data on Fe6O7F5 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: 10.17188/1684382
title: Materials Data on Fe4O5F3 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: 10.17188/1684384
title: Materials Data on Tl2CoI4 by Materials Project

description: CoTl2I4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Co–I bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.48–4.27 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.58–4.22 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Co2+ and four Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Co2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Co2+ and four Tl1+ atoms.
DOI: 10.17188/1684385
title: Materials Data on Zr54Os17 by Materials Project

description: Zr54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 3.03–3.21 Å. In the second Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Zr–Os bond lengths. In the third Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.56 Å) and one longer (2.97 Å) Zr–Os bond lengths. In the fourth Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.79 Å) and one longer (2.95 Å) Zr–Os bond lengths. In the fifth Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.78–2.85 Å. In the sixth Zr site, Zr is bonded in a 1-coordinate geometry to one Zr and two Os atoms. The Zr–Zr bond length is 3.28 Å. There are one shorter (2.69 Å) and one longer (3.06 Å) Zr–Os bond lengths. In the seventh Zr site, Zr is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.63–3.06 Å. In the eighth Zr site, Zr is bonded in a distorted linear geometry to two equivalent Os atoms. Both Zr–Os bond lengths are 2.86 Å. In the ninth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and five Os atoms. Both Zr–Zr bond lengths are 3.22 Å. There are a spread of Zr–Os bond distances ranging from 2.76–2.88 Å. In the tenth Zr site, Zr is bonded in a 4-coordinate geometry to eleven Zr and four Os atoms. There are one shorter (3.11 Å) and four longer (3.31 Å) Zr–Zr bond lengths. There are two shorter (3.12 Å) and two longer (3.32 Å) Zr–Os bond lengths. In the eleventh Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.89 Å) and two longer (3.17 Å) Zr–Os bond lengths. In the twelfth Zr site, Zr is bonded in a 1-coordinate geometry to one Zr and four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.89–3.15 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a cuboctahedral geometry to twelve Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Zr and one Os atom. The Os–Os bond length is 2.96 Å. In the third Os site, Os is bonded in a 12-coordinate geometry to ten Zr and two equivalent Os atoms. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to eleven Zr and one Os atom. The Os–Os bond length is 2.83 Å. In the sixth Os site, Os is bonded to ten Zr and two equivalent Os atoms to form distorted edge-sharing OsZr10Os2 cuboctahedra.
DOI: 10.17188/1684386
title: Materials Data on Li2PbN2 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: 10.17188/1684387
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.16 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.23 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.40 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.44 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1684388
title: Materials Data on Ni(H2Cl)2 by Materials Project

description: Ni(H2Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Ni–H bond distances ranging from 1.44–1.61 Å. In the second Ni2+ site, Ni2+ is bonded to six Cl1- atoms to form corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.45 Å) Ni–Cl bond lengths. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one Ni2+, one H, and four equivalent Cl1- atoms. The H–H bond length is 0.73 Å. All H–Cl bond lengths are 2.48 Å. In the second H site, H is bonded in a single-bond geometry to one Ni2+ atom. In the third H site, H is bonded in a distorted single-bond geometry to one Ni2+ and one Cl1- atom. The H–Cl bond length is 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent H atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Ni2+ and four equivalent H atoms to form distorted corner-sharing ClNi2H4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.
DOI: 10.17188/1684389
title: Materials Data on NaV6O13 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: 10.17188/1684391
title: Materials Data on MnP4(NO6)2 by Materials Project

description: (MnP4NO12)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one MnP4NO12 framework. In the MnP4NO12 framework, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1684392
title: Materials Data on K2NaErCl6 by Materials Project

description: K2NaErCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent ErCl6 octahedra. All K–Cl bond lengths are 3.78 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.73 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.60 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Er3+ atom.
DOI: 10.17188/1684393
title: Materials Data on Li3V3P8O29 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: 10.17188/1684395
title: Materials Data on BeSbO3 by Materials Project

description: BeSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent SbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.79 Å. Sb is bonded to twelve equivalent O atoms to form SbO12 cuboctahedra that share corners with twelve equivalent SbO12 cuboctahedra, faces with six equivalent SbO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Sb–O bond lengths are 2.53 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Sb atoms.