cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1183677
title: Materials Data on Na2BHO3 by Materials Project

description: Na2BHO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Na–H bond lengths are 2.45 Å. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Na–H bond lengths are 2.57 Å. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. H1+ is bonded in a distorted linear geometry to four Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one B3+, and one H1+ atom.
DOI: 10.17188/1183678
title: Materials Data on InN by Materials Project

description: InN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent N3- atoms to form corner-sharing InN4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.20 Å) In–N bond lengths. N3- is bonded to four equivalent In3+ atoms to form corner-sharing NIn4 tetrahedra.
DOI: 10.17188/1183679
title: Materials Data on FeS2 by Materials Project

description: FeS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.23 Å) and four longer (2.24 Å) Fe–S bond lengths. S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1183680
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is four shorter (1.78 Å) and two longer (1.84 Å) Si–O bond length. O2- is bonded in a distorted trigonal planar geometry to three equivalent Si4+ atoms.
DOI: 10.17188/1183681
title: Materials Data on SrO by Materials Project

description: SrO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.60 Å. O2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1183682
title: Materials Data on SnPd by Materials Project

description: PdSn is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.70–2.85 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1183741
title: Materials Data on ZrSnRh by Materials Project

description: RhZrSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are a spread of Zr–Rh bond distances ranging from 2.85–3.01 Å. There are a spread of Zr–Sn bond distances ranging from 3.07–3.25 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.71 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Rh atoms.
DOI: 10.17188/1183742
title: Materials Data on TaMn2 by Materials Project

description: TaMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.95 Å. All Ta–Mn bond lengths are 2.82 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Ta and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnTa6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.44 Å. In the second Mn site, Mn is bonded to six equivalent Ta and six Mn atoms to form a mixture of corner, edge, and face-sharing MnTa6Mn6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.48 Å) Mn–Mn bond lengths.
DOI: 10.17188/1183743
title: Materials Data on Al5Co2 by Materials Project

description: Al5Co2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are six shorter (2.34 Å) and three longer (2.64 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Co and six equivalent Al atoms to form distorted face-sharing AlAl6Co6 cuboctahedra. All Al–Al bond lengths are 2.62 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to four Co and one Al atom.
DOI: 10.17188/1183745
title: Materials Data on LaSiIr by Materials Project

description: LaIrSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Si atoms. There are three shorter (3.15 Å) and one longer (3.25 Å) La–Ir bond lengths. There are one shorter (3.28 Å) and three longer (3.33 Å) La–Si bond lengths. Ir is bonded in a 3-coordinate geometry to four equivalent La and three equivalent Si atoms. All Ir–Si bond lengths are 2.35 Å. Si is bonded in a 3-coordinate geometry to four equivalent La and three equivalent Ir atoms.
DOI: 10.17188/1183746
title: Materials Data on CsIO3 by Materials Project

description: CsIO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydriodic acid molecule and one CsO3 framework. In the CsO3 framework, Cs1+ is bonded to six equivalent O2- atoms to form corner-sharing CsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.30 Å. O2- is bonded in a linear geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1183747
title: Materials Data on CeInAu2 by Materials Project

description: CeInAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ce–Au bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Au–In bond lengths are 3.09 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1183748
title: Materials Data on Pr3GaC by Materials Project

description: Pr3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Pr3Ga framework. In the Pr3Ga framework, Pr is bonded in a linear geometry to two equivalent Ga atoms. Both Pr–Ga bond lengths are 2.77 Å. Ga is bonded to six equivalent Pr atoms to form corner-sharing GaPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1183749
title: Materials Data on TbIr2 by Materials Project

description: TbIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Tb–Ir bond lengths are 3.15 Å. Ir is bonded to six equivalent Tb and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrTb6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.69 Å.
DOI: 10.17188/1183750
title: Materials Data on Pb(CO2)2 by Materials Project

description: PbC2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.95 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C3+ atom.
DOI: 10.17188/1183751
title: Materials Data on SnH22(Cl3O5)2 by Materials Project

description: SnCl6(H9O4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen tetrahydrate molecules, four water molecules, and two SnCl6 clusters. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.44–2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1183752
title: Materials Data on TiH8C4NO10 by Materials Project

description: Ti(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of three ammonium molecules, six water molecules, and one Ti(CO2)4 framework. In the Ti(CO2)4 framework, Ti3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.32 Å) Ti–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C3+ atom.
DOI: 10.17188/1183753
title: Materials Data on Ca(ScS2)2 by Materials Project

description: Ca(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.22 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sc–S bond distances ranging from 2.54–2.65 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids.
DOI: 10.17188/1183754
title: Materials Data on TiH8C4NO10 by Materials Project

description: Ti(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional and consists of three ammonium molecules, six water molecules, and one Ti(CO2)4 framework. In the Ti(CO2)4 framework, Ti3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.31 Å) Ti–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one C3+ atom.
DOI: 10.17188/1183755
title: Materials Data on H4Pb(CO3)2 by Materials Project

description: PbC2H2O5H2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one PbC2H2O5 framework. In the PbC2H2O5 framework, Pb2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.02 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Pb2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C3+ atom.
DOI: 10.17188/1183756
title: Materials Data on Sc2PbS4 by Materials Project

description: Sc2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.57–2.66 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.05–3.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1183757
title: Materials Data on KCd3H8Cl7O4 by Materials Project

description: KCd3H6O3Cl7H2O crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two water molecules and one KCd3H6O3Cl7 sheet oriented in the (0, 0, 1) direction. In the KCd3H6O3Cl7 sheet, K1+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.61 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form a mixture of corner and edge-sharing CdCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The Cd–O bond length is 2.38 Å. There are a spread of Cd–Cl bond distances ranging from 2.61–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are two shorter (2.60 Å) and four longer (2.71 Å) Cd–Cl bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms.
DOI: 10.17188/1183758
title: Materials Data on PbSO4 by Materials Project

description: PbSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.07 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S6+ atom.
DOI: 10.17188/1183759
title: Materials Data on InH8C4NO10 by Materials Project

description: In(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of three ammonium molecules, six water molecules, and one In(CO2)4 framework. In the In(CO2)4 framework, In1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.42 Å) In–O bond lengths. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one In1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In1+ and one C+3.50+ atom.
DOI: 10.17188/1183904
title: Materials Data on LaH4C4NO8 by Materials Project

description: La(CO2)4NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one La(CO2)4 framework. In the La(CO2)4 framework, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.73 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C3+ atom.