cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677927
title: Materials Data on GdAlGe2O7 by Materials Project

description: GdAlGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.79 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.95 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 a cornercorner with one GeO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two Ge4+ atoms.
DOI: 10.17188/1677928
title: Materials Data on Zr2(CuSb)3 by Materials Project

description: Zr2(CuSb)3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr2(CuSb)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.09 Å) and four longer (3.20 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Zr–Sb bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Cu1+ and two equivalent Sb3- atoms to form a mixture of corner and edge-sharing CuCu2Sb2 tetrahedra. Both Cu–Cu bond lengths are 2.48 Å. Both Cu–Sb bond lengths are 2.64 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Zr3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1677929
title: Materials Data on Nb2Co(PbO3)3 by Materials Project

description: Nb2Co(PbO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.10 Å) Nb–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Co–O bond lengths are 2.08 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.88–2.90 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six equivalent NbO6 octahedra. All Pb–O bond lengths are 2.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Co2+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four Pb2+ atoms.
DOI: 10.17188/1677930
title: Materials Data on LiCoBO3 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: 10.17188/1677931
title: Materials Data on Na5Mn2P2(CO7)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: 10.17188/1677932
title: Materials Data on Li3Ti(NiO3)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: 10.17188/1677933
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1677934
title: Materials Data on Mg(InTe2)2 by Materials Project

description: Mg(InTe2)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Mg–Te bond lengths are 2.84 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms.
DOI: 10.17188/1677935
title: Materials Data on KAlSi3O8 by Materials Project

description: KAlSi3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.38 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms.
DOI: 10.17188/1677938
title: Materials Data on Ba2MnN2 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: 10.17188/1677939
title: Materials Data on Ba2Tl3Au by Materials Project

description: Ba2AuTl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent Au and nine Tl atoms. There are one shorter (3.51 Å) and two longer (3.65 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.61–4.03 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine Tl atoms. There are two shorter (3.76 Å) and one longer (3.95 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.55–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.99–3.36 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Ba, one Au, and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.13 Å. In the second Tl site, Tl is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and one Tl atom. The Tl–Tl bond length is 3.25 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Ba, one Au, and three Tl atoms.
DOI: 10.17188/1677940
title: Materials Data on TiCu2Sb by Materials Project

description: TiCu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Sb atoms. All Ti–Cu bond lengths are 2.75 Å. All Ti–Sb bond lengths are 3.18 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Cu–Sb bond lengths are 2.75 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Cu atoms.
DOI: 10.17188/1677941
title: Materials Data on Be2CoSi by Materials Project

description: Be2CoSi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a 4-coordinate geometry to four equivalent Be, six equivalent Co, and four equivalent Si atoms. All Be–Be bond lengths are 2.31 Å. All Be–Co bond lengths are 2.66 Å. All Be–Si bond lengths are 2.31 Å. In the second Be site, Be is bonded in a 4-coordinate geometry to four equivalent Be, four equivalent Co, and six equivalent Si atoms. All Be–Co bond lengths are 2.31 Å. All Be–Si bond lengths are 2.66 Å. Co is bonded in a 8-coordinate geometry to ten Be and four equivalent Si atoms. All Co–Si bond lengths are 2.31 Å. Si is bonded in a 8-coordinate geometry to ten Be and four equivalent Co atoms.
DOI: 10.17188/1677942
title: Materials Data on Sr2LiRh by Materials Project

description: LiSr2Rh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Li–Sr bond lengths are 3.29 Å. Sr is bonded to four equivalent Li and four equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing SrLi4Rh4 tetrahedra. All Sr–Rh bond lengths are 3.29 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1677944
title: Materials Data on Ho2Fe17H3 by Materials Project

description: Ho2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to eight Fe and three equivalent H atoms. There are two shorter (2.89 Å) and six longer (3.20 Å) Ho–Fe bond lengths. All Ho–H bond lengths are 2.50 Å. In the second Ho site, Ho is bonded in a trigonal planar geometry to three equivalent H atoms. All Ho–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent HHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent HHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.82 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.90 Å. H is bonded to two Ho and four Fe atoms to form HHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent HHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1677945
title: Materials Data on TlMoPO6 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: 10.17188/1677946
title: Materials Data on LaYHg2 by Materials Project

description: LaYHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYHg2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Hg atoms. Both La–Hg bond lengths are 3.12 Å. Y is bonded in a linear geometry to two equivalent Hg atoms. Both Y–Hg bond lengths are 3.02 Å. Hg is bonded in a linear geometry to one La and one Y atom.
DOI: 10.17188/1677947
title: Materials Data on Te2NO6 by Materials Project

description: N2(TeO3)4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules and two TeO3 sheets oriented in the (0, 0, 1) direction. In each TeO3 sheet, there are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.79–1.97 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent TeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Te atoms.
DOI: 10.17188/1677948
title: Materials Data on CaFeBP2(HO5)2 by Materials Project

description: CaFeBP2(HO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ca–O bond distances ranging from 2.41–2.62 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CaO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent FeO6 octahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom.
DOI: 10.17188/1677950
title: Materials Data on BaBiNO5 by Materials Project

description: BaBiO2NO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.01 Å. Bi3+ is bonded to four O2- atoms to form distorted edge-sharing BiO4 trigonal pyramids. There are three shorter (2.23 Å) and one longer (2.24 Å) Bi–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom.
DOI: 10.17188/1677951
title: Materials Data on UCu4Au by Materials Project

description: UCu4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to four equivalent Au and twelve equivalent Cu atoms. All U–Au bond lengths are 3.09 Å. All U–Cu bond lengths are 2.97 Å. Au is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Cu atoms. All Au–Cu bond lengths are 2.96 Å. Cu is bonded to three equivalent U, three equivalent Au, and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Au3 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.55 Å) Cu–Cu bond lengths.