cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704968
title: Materials Data on YB3(H5N)6 by Materials Project

description: Y(NH3)6(BH4)3 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of twelve BH4 clusters and four Y(NH3)6 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In each Y(NH3)6 cluster, Y3+ is bonded in an octahedral geometry to six N3- atoms. All Y–N bond lengths are 2.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1704969
title: Materials Data on MgNiF6 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: 10.17188/1704970
title: Materials Data on Mn2FeCoP2 by Materials Project

description: Mn2FeCoP2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.40–2.51 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Fe, four equivalent Co, and five P atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Mn–Fe bond lengths. There are two shorter (2.66 Å) and two longer (2.68 Å) Mn–Co bond lengths. There are a spread of Mn–P bond distances ranging from 2.42–2.52 Å. Fe is bonded to two equivalent Mn and four P atoms to form distorted corner-sharing FeMn2P4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.23 Å) Fe–P bond lengths. Co is bonded in a 4-coordinate geometry to four equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two equivalent Co atoms.
DOI: 10.17188/1704971
title: Materials Data on Ag3SbTe6 by Materials Project

description: AgAg2SbTe4(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two silver molecules; four tellurium molecules; and one Ag2SbTe4 sheet oriented in the (0, 0, 1) direction. In the Ag2SbTe4 sheet, Ag1+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Ag–Te bond lengths are 2.66 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te1- atoms. All Sb–Te bond lengths are 3.01 Å. Te1- is bonded in a 3-coordinate geometry to one Ag1+, one Sb3+, and one Te1- atom. The Te–Te bond length is 2.78 Å.
DOI: 10.17188/1704972
title: Materials Data on Cs2LiBiI6 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: 10.17188/1704973
title: Materials Data on Li6FeS4 by Materials Project

description: Li6FeS4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.94 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with six equivalent LiS5 square pyramids, corners with three equivalent LiS4 tetrahedra, edges with three equivalent LiS5 square pyramids, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS5 square pyramids, corners with seven equivalent LiS4 tetrahedra, and edges with three equivalent LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.33–2.40 Å. Fe2+ is bonded in a distorted trigonal planar geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.18–2.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form distorted edge-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded in a 9-coordinate geometry to eight Li1+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to six Li1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1704974
title: Materials Data on Mn4Cu3BiO12 by Materials Project

description: BiCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 2.00 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Bi–O bond lengths are 2.63 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.50+, one Cu1+, and one Bi3+ atom.
DOI: 10.17188/1704976
title: Materials Data on Zr2CoIr by Materials Project

description: Zr2IrCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2IrCo ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Ir and one Co atom. The Zr–Ir bond length is 2.37 Å. The Zr–Co bond length is 2.19 Å. Ir is bonded in a linear geometry to two equivalent Zr atoms. Co is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1704979
title: Materials Data on Li2V3SnO8 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: 10.17188/1704980
title: Materials Data on Mn3In2Sb3O14 by Materials Project

description: Mn3In2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with four equivalent InO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.52 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.52 Å. In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with two equivalent InO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of In–O bond distances ranging from 2.19–2.50 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with two equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn+2.33+ and two equivalent In3+ atoms to form corner-sharing OMn2In2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, two equivalent In3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+, one In3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, one In3+, and two Sb5+ atoms.
DOI: 10.17188/1704981
title: Materials Data on ZnS 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: 10.17188/1704982
title: Materials Data on Cr12Fe7O48 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: 10.17188/1704983
title: Materials Data on TbDy3Al8 by Materials Project

description: Dy3TbAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Dy–Dy bond lengths. All Dy–Al bond lengths are 3.26 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Al atoms. The Dy–Tb bond length is 3.41 Å. All Dy–Al bond lengths are 3.26 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Al atoms. All Dy–Tb bond lengths are 3.41 Å. There are six shorter (3.26 Å) and six longer (3.27 Å) Dy–Al bond lengths. Tb is bonded in a 12-coordinate geometry to four Dy and twelve Al atoms. All Tb–Al bond lengths are 3.26 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Dy, three equivalent Tb, and six Al atoms to form AlTb3Dy3Al6 cuboctahedra that share corners with eighteen AlDy6Al6 cuboctahedra, edges with six equivalent AlTb3Dy3Al6 cuboctahedra, and faces with eighteen AlTb2Dy4Al6 cuboctahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Dy and six Al atoms to form AlDy6Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six equivalent AlDy6Al6 cuboctahedra, and faces with eighteen AlTb2Dy4Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded to four Dy, two equivalent Tb, and six Al atoms to form AlTb2Dy4Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb2Dy4Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Dy, one Tb, and six Al atoms to form AlTbDy5Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb2Dy4Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å.
DOI: 10.17188/1704984
title: Materials Data on Li2CaTa2O7 by Materials Project

description: Li2CaTa2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ta–O bond distances ranging from 1.89–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Ta5+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent OCa2Ta2 tetrahedra and a cornercorner with one OLi4Ta trigonal bipyramid. In the sixth O2- site, O2- is bonded to four Li1+ and one Ta5+ atom to form distorted OLi4Ta trigonal bipyramids that share a cornercorner with one OCa2Ta2 tetrahedra and corners with four equivalent OLi4Ta trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ta5+ atom.
DOI: 10.17188/1704986
title: Materials Data on H11CSO8F3 by Materials Project

description: CF3H9O4H2OSO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two fluoroform molecules, two hydrogen tetrahydrate molecules, two sulfur trioxide molecules, and two water molecules.
DOI: 10.17188/1704987
title: Materials Data on In4Ag3(GeSe4)4 by Materials Project

description: Ag3In4(GeSe4)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ag–Se bond lengths. In the second Ag+1.33+ site, Ag+1.33+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ag–Se bond lengths are 2.64 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three AgSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.69 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.45 Å) Ge–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a water-like geometry to one In3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1704988
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 is Titanium Disilicide structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.82–3.05 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.11 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.11 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are one shorter (3.01 Å) and one longer (3.11 Å) Ga–Ga bond lengths.
DOI: 10.17188/1704989
title: Materials Data on CaBeAsO5 by Materials Project

description: CaBeAsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom.
DOI: 10.17188/1704990
title: Materials Data on LiP2WO7 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