cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690680
title: Materials Data on SiP4N2O13 by Materials Project

description: SiP4N2O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two SiP4N2O13 sheets oriented in the (0, 0, 1) direction. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.75–1.83 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.36 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1690681
title: Materials Data on YbGeAu by Materials Project

description: YbAuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded to six equivalent Au and six equivalent Ge atoms to form a mixture of edge and face-sharing YbGe6Au6 cuboctahedra. All Yb–Au bond lengths are 3.16 Å. All Yb–Ge bond lengths are 3.16 Å. Au is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Ge atoms. All Au–Ge bond lengths are 2.64 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Yb and three equivalent Au atoms.
DOI: 10.17188/1690682
title: Materials Data on Na2Co6O7 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: 10.17188/1690683
title: Materials Data on Cr2CuS4 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: 10.17188/1690684
title: Materials Data on Ho(Al5Ru)2 by Materials Project

description: Ho(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Ho–Ru bond lengths are 3.47 Å. There are a spread of Ho–Al bond distances ranging from 3.15–3.35 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Ho and two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ho and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to one Ho and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Ho and two equivalent Ru atoms.
DOI: 10.17188/1690686
title: Materials Data on NF2 by Materials Project

description: NF2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four difluoroamine molecules. N is bonded in a water-like geometry to two equivalent F atoms. There is one shorter (1.38 Å) and one longer (1.39 Å) N–F bond length. F is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1690687
title: Materials Data on GaAs 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: 10.17188/1690688
title: Materials Data on Yb2Ge6Pt by Materials Project

description: Yb2PtGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.07–3.30 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Yb–Pt bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.50 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.44–2.57 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Pt, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. All Ge–Ge bond lengths are 2.90 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.47 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Yb, one Pt, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. The Ge–Ge bond length is 2.48 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Pt, and five Ge atoms.
DOI: 10.17188/1690689
title: Materials Data on CaRe3(Se2O3)2 by Materials Project

description: CaRe3(Se2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.35 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.32 Å.
DOI: 10.17188/1690690
title: Materials Data on DyThRe4 by Materials Project

description: ThDyRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Dy, and twelve Re atoms. All Th–Th bond lengths are 3.32 Å. The Th–Dy bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Dy is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Dy–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form ReDy6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReDy6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Dy, and six Re atoms to form ReDy3Th3Re6 cuboctahedra that share corners with eighteen ReDy6Re6 cuboctahedra, edges with six equivalent ReDy3Th3Re6 cuboctahedra, and faces with eighteen ReDy6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.
DOI: 10.17188/1690691
title: Materials Data on Eu2AgPt by Materials Project

description: Eu2PtAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ag atoms. All Eu–Pt bond lengths are 3.20 Å. All Eu–Ag bond lengths are 3.20 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1690692
title: Materials Data on CsK2GaCl6 by Materials Project

description: (K)2CsGaCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsGaCl6 framework. In the CsGaCl6 framework, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent GaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.21 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.39 Å. Cl1- is bonded in a linear geometry to one Cs1+ and one Ga3+ atom.
DOI: 10.17188/1690693
title: Materials Data on Zr3Fe8Si by Materials Project

description: Zr3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. There are nine shorter (2.89 Å) and three longer (2.90 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr, twelve Fe, and one Si atom. There are a spread of Zr–Fe bond distances ranging from 2.84–2.99 Å. The Zr–Si bond length is 2.94 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to twelve Fe and three equivalent Si atoms. There are a spread of Zr–Fe bond distances ranging from 2.79–2.90 Å. All Zr–Si bond lengths are 2.98 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, six Fe, and two equivalent Si atoms to form a mixture of edge, face, and corner-sharing FeZr4Fe6Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.48 Å. Both Fe–Si bond lengths are 2.89 Å. In the second Fe site, Fe is bonded to five Zr, six Fe, and one Si atom to form a mixture of edge, face, and corner-sharing FeZr5Fe6Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. The Fe–Si bond length is 2.81 Å. In the third Fe site, Fe is bonded to three equivalent Zr, six Fe, and three equivalent Si atoms to form FeZr3Fe6Si3 cuboctahedra that share corners with eighteen FeZr4Fe6Si2 cuboctahedra, edges with six equivalent FeZr3Fe6Si3 cuboctahedra, and faces with eighteen FeZr4Fe6Si2 cuboctahedra. All Fe–Si bond lengths are 2.88 Å. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Fe6Si2 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Fe6Si2 cuboctahedra. Si is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms.
DOI: 10.17188/1690694
title: Materials Data on BaSr(MoO3)2 by Materials Project

description: BaSr(MoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Ba–O bond lengths are 2.91 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Sr–O bond lengths are 2.91 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.06 Å. O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1690696
title: Materials Data on K3Sn2S3BrO3 by Materials Project

description: K3Sn2(SO)3Br crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO)3 sheet oriented in the (0, 0, 1) direction. In the K3Sn2(SO)3 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.80 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) K–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.58–2.70 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted single-bond geometry to one O2- atom. The Sn–O bond length is 2.20 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.61 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.61 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sn2+, and one S2- atom.
DOI: 10.17188/1690697
title: Materials Data on MgO by Materials Project

description: MgO crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. Mg2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.10 Å. O2- is bonded to five equivalent Mg2+ atoms to form a mixture of corner and edge-sharing OMg5 trigonal bipyramids.
DOI: 10.17188/1690698
title: Materials Data on Yb3Ge13Rh4 by Materials Project

description: Yb3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Yb–Rh bond lengths are 3.19 Å. There are eight shorter (3.14 Å) and four longer (3.24 Å) Yb–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Yb, two equivalent Rh, and two Ge atoms. There are one shorter (2.64 Å) and one longer (3.07 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1690700
title: Materials Data on La2MgSe4 by Materials Project

description: MgLa2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All Mg–Se bond lengths are 2.77 Å. La3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of La–Se bond distances ranging from 2.94–3.40 Å. Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent La3+ atoms.
DOI: 10.17188/1690701
title: Materials Data on TlCr3Se5 by Materials Project

description: Cr3TlSe5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.53 Å) and two longer (2.57 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Se bond lengths are 2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.60 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.50–2.67 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.76 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and three equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded to five Cr3+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1690702
title: Materials Data on K2Cr3(ClF3)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