cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695238
title: Materials Data on Al by Materials Project

description: Al is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form a mixture of corner, edge, and face-sharing AlAl12 cuboctahedra. There are six shorter (2.85 Å) and six longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded to twelve Al atoms to form a mixture of corner, edge, and face-sharing AlAl12 cuboctahedra. All Al–Al bond lengths are 2.86 Å.
DOI: 10.17188/1695239
title: Materials Data on Al3Cu by Materials Project

description: CuAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Al atoms to form CuAl12 cuboctahedra that share corners with twelve equivalent CuAl12 cuboctahedra, edges with twenty-four equivalent AlAl8Cu4 cuboctahedra, faces with six equivalent CuAl12 cuboctahedra, and faces with twelve equivalent AlAl8Cu4 cuboctahedra. All Cu–Al bond lengths are 2.77 Å. Al is bonded to four equivalent Cu and eight equivalent Al atoms to form AlAl8Cu4 cuboctahedra that share corners with twelve equivalent AlAl8Cu4 cuboctahedra, edges with eight equivalent CuAl12 cuboctahedra, edges with sixteen equivalent AlAl8Cu4 cuboctahedra, faces with four equivalent CuAl12 cuboctahedra, and faces with fourteen equivalent AlAl8Cu4 cuboctahedra. All Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1695240
title: Materials Data on MoH12C4S2(BrO2)2 by Materials Project

description: MoS2(O2Br)2(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four MoS2(O2Br)2 clusters. In each MoS2(O2Br)2 cluster, Mo2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.26 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Mo–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one S2- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom.
DOI: 10.17188/1695241
title: Materials Data on Li2VFeO4 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: 10.17188/1695242
title: Materials Data on Cs11Fe10S16O by Materials Project

description: Cs11Fe10S16O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four equivalent S2- and one O2- atom. All Cs–S bond lengths are 3.64 Å. The Cs–O bond length is 3.13 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to six S2- and one O2- atom. There are two shorter (3.54 Å) and four longer (3.82 Å) Cs–S bond lengths. The Cs–O bond length is 2.96 Å. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–S bond lengths. There are two inequivalent Fe+2.30+ sites. In the first Fe+2.30+ site, Fe+2.30+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.33 Å. In the second Fe+2.30+ site, Fe+2.30+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.47 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+ and three Fe+2.30+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.30+ atoms. O2- is bonded in an octahedral geometry to six Cs1+ atoms.
DOI: 10.17188/1695243
title: Materials Data on LiV2O3F 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: 10.17188/1695244
title: Materials Data on Y2InPb by Materials Project

description: Y2InPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2InPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one In and one Pb atom. The Y–In bond length is 3.07 Å. The Y–Pb bond length is 2.87 Å. In is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1695246
title: Materials Data on Li3Fe3CuO8 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: 10.17188/1695247
title: Materials Data on W(S2N)2 by Materials Project

description: WS4N2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four sulfanide;tungsten molecules.
DOI: 10.17188/1695248
title: Materials Data on La3AsBr3 by Materials Project

description: La3AsBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La2+ is bonded to two equivalent As3- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing LaAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both La–As bond lengths are 2.94 Å. There are two shorter (3.12 Å) and two longer (3.17 Å) La–Br bond lengths. As3- is bonded to six equivalent La2+ atoms to form edge-sharing AsLa6 octahedra. Br1- is bonded in a rectangular see-saw-like geometry to four equivalent La2+ atoms.
DOI: 10.17188/1695250
title: Materials Data on RbFeF4 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: 10.17188/1695251
title: Materials Data on HfMnP by Materials Project

description: HfMnP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.64–2.71 Å. Mn is bonded to four equivalent P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.37–2.47 Å. P is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Mn atoms.
DOI: 10.17188/1695252
title: Materials Data on Na2TiN2 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: 10.17188/1695254
title: Materials Data on Ti2ZnSn2O7 by Materials Project

description: Ti2ZnSn2O7 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ti2ZnSn2O7 sheets oriented in the (0, 1, 0) direction. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.85 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (2.01 Å) Zn–O bond length. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Zn2+, and one Sn2+ atom.
DOI: 10.17188/1695255
title: Materials Data on TbTlS2O9 by Materials Project

description: TbTlS2O9 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 2.32–2.48 Å. Tl3+ is bonded in a 1-coordinate geometry to one O2- atom. The Tl–O bond length is 2.80 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tb3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one S6+ atom.
DOI: 10.17188/1695256
title: Materials Data on Li3Ni2(CO3)4 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: 10.17188/1695257
title: Materials Data on YCCl by Materials Project

description: YCCl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one YCCl sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Cl1- atoms. There are a spread of Y–C bond distances ranging from 2.33–2.67 Å. There are two shorter (2.75 Å) and one longer (2.93 Å) Y–Cl bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one C2- atom. The C–C bond length is 1.33 Å. Cl1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1695259
title: Materials Data on SrLa3Cr4O12 by Materials Project

description: SrLa3Cr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.84 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. There are two inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Cr–O bond distances ranging from 1.96–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Cr+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, and two equivalent Cr+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Cr+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Cr+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Cr+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+3.25+ atoms.
DOI: 10.17188/1695260
title: Materials Data on Rb3Er by Materials Project

description: Rb3Er is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Er atoms to form distorted RbRb8Er4 cuboctahedra that share corners with twelve equivalent RbRb8Er4 cuboctahedra, edges with eight equivalent ErRb12 cuboctahedra, edges with sixteen equivalent RbRb8Er4 cuboctahedra, faces with four equivalent ErRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Er4 cuboctahedra. All Rb–Rb bond lengths are 4.55 Å. All Rb–Er bond lengths are 4.55 Å. Er is bonded to twelve equivalent Rb atoms to form ErRb12 cuboctahedra that share corners with twelve equivalent ErRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Er4 cuboctahedra, faces with six equivalent ErRb12 cuboctahedra, and faces with twelve equivalent RbRb8Er4 cuboctahedra.
DOI: 10.17188/1695262
title: Materials Data on H12C5N2 by Materials Project

description: C5H12N2 crystallizes in the orthorhombic Pmm2 space group. The structure is zero-dimensional and consists of one aziridinoaziridine molecule and two tetramethylammonium molecules.
DOI: 10.17188/1695263
title: Materials Data on Rb8Nd(AsS4)4 by Materials Project

description: Rb8Nd(AsS4)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.94- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.94 Å. In the second Rb1+ site, Rb1+ is bonded to eight S+1.94- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent NdS8 hexagonal bipyramids, corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent AsS4 tetrahedra, and faces with two equivalent AsS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.49–3.85 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.94- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.79 Å. Nd3+ is bonded to eight S+1.94- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids and edges with four equivalent AsS4 tetrahedra. There are four shorter (3.00 Å) and four longer (3.04 Å) Nd–S bond lengths. As5+ is bonded to four S+1.94- atoms to form AsS4 tetrahedra that share a cornercorner with one RbS8 hexagonal bipyramid, an edgeedge with one NdS8 hexagonal bipyramid, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of As–S bond distances ranging from 2.18–2.20 Å. There are four inequivalent S+1.94- sites. In the first S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five Rb1+ and one As5+ atom. In the second S+1.94- site, S+1.94- is bonded in a 5-coordinate geometry to three Rb1+, one Nd3+, and one As5+ atom. In the third S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Nd3+, one As5+, and one S+1.94- atom. The S–S bond length is 2.88 Å. In the fourth S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five Rb1+ and one As5+ atom.
DOI: 10.17188/1695264
title: Materials Data on RbIO2 by Materials Project

description: RbO2I crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of two RbO2I frameworks. Rb is bonded in a linear geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.77 Å. O is bonded in a 3-coordinate geometry to one Rb, one O, and one I atom. The O–O bond length is 1.46 Å. The O–I bond length is 2.23 Å. I is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1695265
title: Materials Data on Sm2RuO5 by Materials Project

description: Sm2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent SmO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.32–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.51 Å. Ru4+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with three equivalent SmO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent SmO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with four OSm3Ru tetrahedra. In the second O2- site, O2- is bonded to three Sm3+ and one Ru4+ atom to form a mixture of distorted edge and corner-sharing OSm3Ru tetrahedra. In the third O2- site, O2- is bonded to three Sm3+ and one Ru4+ atom to form OSm3Ru tetrahedra that share corners with nine OSm4 tetrahedra and edges with four OSm3Ru tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Sm3+ and two equivalent Ru4+ atoms to form distorted OSm2Ru2 tetrahedra that share corners with six OSm4 tetrahedra and edges with five OSm3Ru tetrahedra.
DOI: 10.17188/1695266
title: Materials Data on Tb3(Al3Os)4 by Materials Project

description: Tb3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Tb–Os bond lengths are 3.38 Å. There are a spread of Tb–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.56–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Tb and two equivalent Os atoms to form distorted corner-sharing AlTb3Os2 trigonal bipyramids.
DOI: 10.17188/1695267
title: Materials Data on Zr6FeBi2 by Materials Project

description: Zr6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Zr–Fe bond lengths are 2.62 Å. Both Zr–Bi bond lengths are 3.12 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Zr–Fe bond length is 3.12 Å. All Zr–Bi bond lengths are 3.07 Å. Fe is bonded in a 9-coordinate geometry to nine Zr atoms. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1695268
title: Materials Data on Li7Mn4CoO12 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