cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699888
title: Materials Data on Li7La3Hf2O12 by Materials Project

description: Li7La3Hf2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.21 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.64 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.65 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent LiO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Hf4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Hf4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Hf4+ atom.
DOI: 10.17188/1699889
title: Materials Data on VCrRe2 by Materials Project

description: VCrRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VCrRe2 ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Re atoms. Both V–Re bond lengths are 2.28 Å. Cr is bonded in a linear geometry to two equivalent Re atoms. Both Cr–Re bond lengths are 2.35 Å. Re is bonded in a linear geometry to one V and one Cr atom.
DOI: 10.17188/1699890
title: Materials Data on Rb2NaNdF6 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: 10.17188/1699891
title: Materials Data on Rb2LiNdF6 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: 10.17188/1699892
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Keatite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.74 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.74 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) Cr–N bond length. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1699893
title: Materials Data on NaFeBO3 by Materials Project

description: NaFeBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with six equivalent NaO8 hexagonal bipyramids, corners with two equivalent FeO6 octahedra, edges with four equivalent NaO8 hexagonal bipyramids, edges with four equivalent FeO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Na–O bond distances ranging from 2.57–2.70 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, faces with two equivalent NaO8 hexagonal bipyramids, and faces with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, two equivalent Fe2+, and one B3+ atom.
DOI: 10.17188/1699894
title: Materials Data on Na6RuN4 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: 10.17188/1699895
title: Materials Data on Mg2Mn3VS8 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: 10.17188/1699896
title: Materials Data on Pr3AlNiS7 by Materials Project

description: Pr3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.04 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.56 Å) Ni–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Ni2+ atoms to form distorted SPr3Ni2 square pyramids that share corners with two equivalent SPr3Ni2 square pyramids, corners with three equivalent SPr3Al tetrahedra, edges with four equivalent SPr3Ni2 square pyramids, and faces with two equivalent SPr3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Pr3+ and one Al3+ atom to form distorted corner-sharing SPr3Al tetrahedra.
DOI: 10.17188/1699897
title: Materials Data on LiMn(PO3)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: 10.17188/1699898
title: Materials Data on Nd2FeSb4 by Materials Project

description: Nd2FeSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.25- atoms. There are a spread of Nd–Sb bond distances ranging from 3.32–3.48 Å. Fe3+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.51 Å. There are two inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 2-coordinate geometry to five equivalent Nd3+ and two equivalent Fe3+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.13 Å.
DOI: 10.17188/1699899
title: Materials Data on SmCoC6N6O5 by Materials Project

description: CoSmC6N6O5 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two cobalt molecules and two SmC6N6O5 sheets oriented in the (0, 0, 1) direction. In each SmC6N6O5 sheet, Sm3+ is bonded in a 9-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Sm–N bond lengths are 2.46 Å. All Sm–O bond lengths are 2.69 Å. C4+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one Sm3+, one C4+, and two equivalent O2- atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) N–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+, four equivalent N3-, and two equivalent O2- atoms. Both O–O bond lengths are 2.11 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms. The O–O bond length is 2.31 Å.
DOI: 10.17188/1699900
title: Materials Data on LaAlCuNi3 by Materials Project

description: LaNi3CuAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve equivalent Ni, three equivalent Cu, and three equivalent Al atoms. All La–Ni bond lengths are 3.25 Å. All La–Cu bond lengths are 3.02 Å. All La–Al bond lengths are 3.02 Å. Ni is bonded to four equivalent La, four equivalent Ni, two equivalent Cu, and two equivalent Al atoms to form distorted NiLa4Al2Cu2Ni4 cuboctahedra that share corners with four equivalent CuLa3Al3Ni6 cuboctahedra, corners with sixteen equivalent NiLa4Al2Cu2Ni4 cuboctahedra, edges with ten equivalent NiLa4Al2Cu2Ni4 cuboctahedra, faces with six equivalent CuLa3Al3Ni6 cuboctahedra, and faces with ten equivalent NiLa4Al2Cu2Ni4 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.63 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.44 Å. Both Ni–Al bond lengths are 2.45 Å. Cu is bonded to three equivalent La, six equivalent Ni, and three equivalent Al atoms to form distorted CuLa3Al3Ni6 cuboctahedra that share corners with twelve equivalent NiLa4Al2Cu2Ni4 cuboctahedra, edges with six equivalent CuLa3Al3Ni6 cuboctahedra, faces with two equivalent CuLa3Al3Ni6 cuboctahedra, and faces with eighteen equivalent NiLa4Al2Cu2Ni4 cuboctahedra. All Cu–Al bond lengths are 3.02 Å. Al is bonded in a 12-coordinate geometry to three equivalent La, six equivalent Ni, and three equivalent Cu atoms.
DOI: 10.17188/1699901
title: Materials Data on LaMgMnFeO6 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: 10.17188/1699902
title: Materials Data on Si3Os 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: 10.17188/1699903
title: Materials Data on Li3AuN2 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: 10.17188/1699904
title: Materials Data on Th2Si3Pt by Materials Project

description: Th2PtSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.09–3.22 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.14–3.22 Å. Pt4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Pt–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Pt4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a distorted single-bond geometry to six Th4+, one Pt4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.
DOI: 10.17188/1699905
title: Materials Data on Na5WNO4 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: 10.17188/1699906
title: Materials Data on Ca(SbO2)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: 10.17188/1699907
title: Materials Data on TlSbS2 by Materials Project

description: TlSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.91 Å) and four longer (2.92 Å) Tl–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.91 Å) and four longer (2.92 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing STl2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Tl1+ and two equivalent Sb3+ atoms to form STl4Sb2 octahedra that share corners with six equivalent STl4Sb2 octahedra and edges with twelve STl2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699908
title: Materials Data on Mg3MnNi3O8 by Materials Project

description: Mg3MnNi3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.10 Å) and four longer (2.12 Å) Mg–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent MgO6 octahedra and edges with six equivalent NiO6 octahedra. All Mn–O bond lengths are 1.94 Å. Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. All Ni–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Ni+2.67+ atoms to form OMg3Ni3 octahedra that share corners with six equivalent OMg3Ni3 octahedra and edges with twelve equivalent OMg2MnNi2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Mg2+, one Mn2+, and two equivalent Ni+2.67+ atoms to form OMg2MnNi2 square pyramids that share corners with nine equivalent OMg2MnNi2 square pyramids, edges with four equivalent OMg3Ni3 octahedra, and edges with four equivalent OMg2MnNi2 square pyramids.
DOI: 10.17188/1699909
title: Materials Data on Pr2CdSb3 by Materials Project

description: (PrSb)2CdSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one cadmium molecule, and two PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Pr–Sb bond length is 2.73 Å. Sb+2.67- is bonded in a single-bond geometry to one Pr3+ atom.
DOI: 10.17188/1699910
title: Materials Data on CaFeSbAs2O7 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: 10.17188/1699911
title: Materials Data on Ho2CuTe2(SO7)2 by Materials Project

description: Ho2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.55 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.31 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+, one Cu2+, and one Te4+ atom.
DOI: 10.17188/1699912
title: Materials Data on Er(CO3)2 by Materials Project

description: Er(CO3)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.31–2.46 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.26 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.26 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Er and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Er and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the sixth O site, O is bonded in a single-bond geometry to one Er atom.
DOI: 10.17188/1699915
title: Materials Data on NaPrS2 by Materials Project

description: NaPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–S bond lengths are 2.99 Å. Pr3+ is bonded to six equivalent S2- atoms to form PrS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SNa3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699916
title: Materials Data on AgSbO12 by Materials Project

description: AgSbO12 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two AgSbO12 sheets oriented in the (0, 0, 1) direction. Ag is bonded in a square co-planar geometry to four equivalent O atoms. All Ag–O bond lengths are 2.21 Å. Sb is bonded in a tetrahedral geometry to four equivalent O atoms. All Sb–O bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.89 Å) O–O bond length. In the second O site, O is bonded in a bent 120 degrees geometry to one Ag and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one Sb and one O atom.