cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685941
title: Materials Data on HoInGe2O7 by Materials Project

description: HoInGe2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.22–2.38 Å. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent HoO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.18–2.26 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent HoO6 pentagonal pyramids, corners with three equivalent InO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent HoO6 pentagonal pyramids, corners with three equivalent InO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1685942
title: Materials Data on Bi3Au by Materials Project

description: AuBi3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au is bonded in a linear geometry to two equivalent Bi atoms. Both Au–Bi bond lengths are 2.72 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Au and one Bi atom. The Bi–Bi bond length is 3.14 Å. In the second Bi site, Bi is bonded to six Bi atoms to form a mixture of edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Bi bond lengths are 3.30 Å.
DOI: 10.17188/1685943
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.08 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Pb–S bond distances ranging from 2.76–3.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form a mixture of edge and corner-sharing SPb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pb2+ atoms.
DOI: 10.17188/1685944
title: Materials Data on Fe2O3F 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: 10.17188/1685945
title: Materials Data on YbAlNi by Materials Project

description: YbNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to five Ni and six equivalent Al atoms. There are one shorter (2.82 Å) and four longer (2.89 Å) Yb–Ni bond lengths. There are two shorter (3.12 Å) and four longer (3.20 Å) Yb–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Yb and six equivalent Al atoms. All Ni–Al bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Al atoms. All Ni–Al bond lengths are 2.64 Å. Al is bonded in a 12-coordinate geometry to six equivalent Yb, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1685946
title: Materials Data on Tm2Mn(GeO3)4 by Materials Project

description: Tm2Mn(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.41 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.37 Å) Tm–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.15 Å) and two longer (2.48 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TmO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+, one Mn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Ge4+ atom.
DOI: 10.17188/1685947
title: Materials Data on Fe2SiS4 by Materials Project

description: Fe2SiS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent SiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.44 Å. Si4+ is bonded to four equivalent S2- atoms to form SiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Si–S bond lengths are 2.18 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe2+ and one Si4+ atom.
DOI: 10.17188/1685948
title: Materials Data on LiCoPO4 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: 10.17188/1685949
title: Materials Data on Sr2ScSbO6 by Materials Project

description: Sr2ScSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.18 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. All Sc–O bond lengths are 2.10 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. All Sb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Sb5+ atom.
DOI: 10.17188/1685952
title: Materials Data on Na2CuO2 by Materials Project

description: Na2CuO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.17 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Cu–O bond lengths. O2- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1685953
title: Materials Data on AcNiO3 by Materials Project

description: AcNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac3+ is bonded to twelve equivalent O2- atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Ac–O bond lengths are 2.78 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Ac3+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1685954
title: Materials Data on Rb2NaTlBr6 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: 10.17188/1685955
title: Materials Data on GePdO3 by Materials Project

description: PdGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd2+ is bonded to twelve equivalent O2- atoms to form PdO12 cuboctahedra that share corners with twelve equivalent PdO12 cuboctahedra, faces with six equivalent PdO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Pd–O bond lengths are 2.66 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent PdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Pd2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1685956
title: Materials Data on Li3Mn(OF)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: 10.17188/1685957
title: Materials Data on Mn6O5F7 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: 10.17188/1685958
title: Materials Data on K2CuF4 by Materials Project

description: K2CuF4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.09 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.22 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to six equivalent K1+ and one Cu2+ atom.
DOI: 10.17188/1685959
title: Materials Data on Ti3P4NO18 by Materials Project

description: (Ti3(P2O9)2)2N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Ti3(P2O9)2 framework. In the Ti3(P2O9)2 framework, there are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti+3.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.67+ atom.
DOI: 10.17188/1685960
title: Materials Data on Ti(FeO2)3 by Materials Project

description: Ti(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are three shorter (2.08 Å) and three longer (2.25 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are three shorter (2.02 Å) and three longer (2.09 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are three shorter (1.98 Å) and three longer (2.15 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.67+ atoms.
DOI: 10.17188/1685961
title: Materials Data on LiMnF4 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: 10.17188/1685962
title: Materials Data on K2Ge2O3 by Materials Project

description: K2Ge2O3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.86 Å) and three longer (2.95 Å) K–O bond lengths. Ge2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ge–O bond lengths are 1.91 Å. O2- is bonded to four equivalent K1+ and two equivalent Ge2+ atoms to form a mixture of distorted face, edge, and corner-sharing OK4Ge2 octahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1685964
title: Materials Data on SbPbS2 by Materials Project

description: PbSbS2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two PbSbS2 sheets oriented in the (0, 1, 0) direction. Pb2+ is bonded to five S atoms to form PbS5 square pyramids that share corners with four equivalent PbS5 square pyramids, edges with four equivalent PbS5 square pyramids, and edges with four equivalent SbS5 square pyramids. There are one shorter (2.88 Å) and four longer (2.95 Å) Pb–S bond lengths. Sb2- is bonded to five S atoms to form SbS5 square pyramids that share corners with four equivalent SbS5 square pyramids, edges with four equivalent PbS5 square pyramids, and edges with four equivalent SbS5 square pyramids. There are one shorter (2.54 Å) and four longer (2.92 Å) Sb–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to one Pb2+ and four equivalent Sb2- atoms to form a mixture of edge and corner-sharing SSb4Pb square pyramids. In the second S site, S is bonded to four equivalent Pb2+ and one Sb2- atom to form distorted SSbPb4 square pyramids that share corners with four equivalent SSbPb4 square pyramids and edges with eight SSb4Pb square pyramids.
DOI: 10.17188/1685965
title: Materials Data on AlCrFe2 by Materials Project

description: Fe2CrAl crystallizes in the orthorhombic Cmm2 space group. The structure is one-dimensional and consists of two Fe2CrAl ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a 12-coordinate geometry to two equivalent Fe and two equivalent Al atoms. Both Cr–Fe bond lengths are 2.45 Å. Both Cr–Al bond lengths are 2.56 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent Al atoms. Both Fe–Al bond lengths are 2.50 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent Cr atoms. Al is bonded in a 12-coordinate geometry to two equivalent Cr and two equivalent Fe atoms.
DOI: 10.17188/1685967
title: Materials Data on LiCo2(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: 10.17188/1685968
title: Materials Data on Ca2NdRuO6 by Materials Project

description: Ca2NdRuO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.97 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.97 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ru5+ atom to form distorted corner-sharing OCa2NdRu tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ru5+ atom to form distorted corner-sharing OCa2NdRu tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom.
DOI: 10.17188/1685970
title: Materials Data on Rb2PrAgI6 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