cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712257
title: Materials Data on ScH15C3(SO4)3 by Materials Project

description: Sc2C3H21(SO4)6(CH3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen medicinal charcoal molecules and one Sc2C3H21(SO4)6 framework. In the Sc2C3H21(SO4)6 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.12 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.12 Å. In the third Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.11 Å) Sc–O bond lengths. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.76 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 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 (1.01 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom.
DOI: 10.17188/1712258
title: Materials Data on VH4C4O6F by Materials Project

description: VC2H4O4F(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four formaldehyde molecules and two VC2H4O4F ribbons oriented in the (1, 0, 0) direction. In each VC2H4O4F ribbon, V5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and two longer (2.04 Å) V–O bond lengths. Both V–F bond lengths are 1.98 Å. C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted 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 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C1+ atom. F1- is bonded in a linear geometry to two equivalent V5+ atoms.
DOI: 10.17188/1712259
title: Materials Data on Nb2CrTc by Materials Project

description: Nb2CrTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2CrTc ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Cr and one Tc atom. The Nb–Cr bond length is 2.64 Å. The Nb–Tc bond length is 2.25 Å. Cr is bonded in a linear geometry to two equivalent Nb atoms. Tc is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1712260
title: Materials Data on NaCoF3 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: 10.17188/1712263
title: Materials Data on LiV2O2F3 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: 10.17188/1712264
title: Materials Data on Tb2VFeO6 by Materials Project

description: Tb2VFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.73 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+, one V3+, and one Fe3+ atom to form distorted corner-sharing OTb2VFe trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one V3+, and one Fe3+ atom.
DOI: 10.17632/bv3gh95jsw.1
title: Supplementary Material: Material Flow Analyses of 15 farms in Pontieba, Burkina Faso (STAN files)

description: The Supplementary Material includes all MFA results, including those for farms belonging to ALS types 2 and 3. All 15 MFAs are provided as STAN files. The interested reader can freely download the STAN software at http://stan2web.net/. Once STAN is installed, he or she can open the STAN file of a specific farm and view its nitrogen, phosphorus, and potassium flows by selecting the appropriate layer. He or she can further implement scenarios in STAN files, for instance the recycling of all organic nutrients and derive new values of indicators, e.g., those developed for ALSCA.
DOI: 10.17188/1712265
title: Materials Data on Ba6Eu2Al4O15 by Materials Project

description: Ba6Eu2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.09 Å. In the third Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent AlO4 tetrahedra, edges with four equivalent AlO4 tetrahedra, and faces with two equivalent EuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.95 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six AlO4 tetrahedra and a faceface with one BaO8 hexagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.30–2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one BaO8 hexagonal bipyramid and corners with four equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent EuO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–34°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Eu3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Eu3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Eu3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Eu3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Eu3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Eu3+, and one Al3+ atom.
DOI: 10.17188/1712266
title: Materials Data on Li2FeBO4 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: 10.17188/1712267
title: Materials Data on FeP2CO8 by Materials Project

description: (Fe2CP4O14)2(CO)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two formaldehyde molecules; one water water molecule; and one Fe2CP4O14 sheet oriented in the (0, 1, 0) direction. In the Fe2CP4O14 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.53 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.41 Å. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1712268
title: Materials Data on Li2IrN2 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: 10.17188/1712269
title: Materials Data on CaMn3V4O12 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: 10.17188/1712270
title: Materials Data on CsCoO2 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: 10.17188/1712272
title: Materials Data on PuPd by Materials Project

description: PuPd is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of Pu–Pd bond distances ranging from 2.98–3.12 Å. Pd is bonded in a 9-coordinate geometry to seven equivalent Pu and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.88 Å.
DOI: 10.17188/1712273
title: Materials Data on LiMnPO4 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: 10.17188/1712274
title: Materials Data on LiV3O4 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: 10.17188/1712276
title: Materials Data on AlIrO3 by Materials Project

description: IrAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir3+ is bonded to twelve equivalent O2- atoms to form IrO12 cuboctahedra that share corners with twelve equivalent IrO12 cuboctahedra, faces with six equivalent IrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ir–O bond lengths are 2.59 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent IrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to four equivalent Ir3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1712277
title: Materials Data on Zr2CuRe by Materials Project

description: Zr2ReCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Cu atoms. All Zr–Re bond lengths are 2.86 Å. All Zr–Cu bond lengths are 2.86 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1712278
title: Materials Data on MgFe4(CuO4)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: 10.17188/1712279
title: Materials Data on K2RbAlCl6 by Materials Project

description: RbK2AlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.07 Å. 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 RbCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All K–Cl bond lengths are 3.85 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.34 Å. Cl1- is bonded in a distorted linear geometry to one Rb1+, four equivalent K1+, and one Al3+ atom.
DOI: 10.17188/1712280
title: Materials Data on TiAs2O9 by Materials Project

description: (Ti(AsO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Ti(AsO4)2 sheets oriented in the (0, 0, 1) direction. In each Ti(AsO4)2 sheet, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one As atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1712281
title: Materials Data on TiCrMo2 by Materials Project

description: TiMo2Cr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiMo2Cr ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Mo atoms. Both Ti–Mo bond lengths are 2.20 Å. Mo is bonded in a linear geometry to one Ti and one Cr atom. The Mo–Cr bond length is 2.88 Å. Cr is bonded in a linear geometry to two equivalent Mo atoms.
DOI: 10.17188/1712282
title: Materials Data on Li3Co(BO3)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: 10.17188/1712283
title: Materials Data on Hg(Br3N2)2 by Materials Project

description: HgBr6(N2)2 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of four nitrogen molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.47 Å) and four longer (3.30 Å) Hg–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.