cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285279
title: Materials Data on Na2CdH4(SO5)2 by Materials Project

description: Na2CdH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.36 Å. There are two 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 1.00 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cd2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one S6+ atom.
DOI: 10.17188/1285280
title: Materials Data on PHOF2 by Materials Project

description: PHOF2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight phosphine oxide, difluoro- molecules. P5+ is bonded in a distorted tetrahedral geometry to one H1-, one O2-, and two F1- atoms. The P–H bond length is 1.40 Å. The P–O bond length is 1.47 Å. Both P–F bond lengths are 1.57 Å. H1- is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1285282
title: Materials Data on SnPH5NO4F by Materials Project

description: NH4SnPHO4F crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonium molecules and two SnPHO4F sheets oriented in the (0, 0, 1) direction. In each SnPHO4F sheet, Sn2+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one F1- atom. Both Sn–O bond lengths are 2.16 Å. The Sn–F bond length is 2.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. F1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1285283
title: Materials Data on Ca2H2S2O9 by Materials Project

description: Ca2H2S2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms.
DOI: 10.17188/1285284
title: Materials Data on H4NClO4 by Materials Project

description: NH4ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1285285
title: Materials Data on U(HO)8 by Materials Project

description: U(HO)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U is bonded to eight O atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent U, one H, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted water-like geometry to one U and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three H atoms.
DOI: 10.17188/1285286
title: Materials Data on Ba2AlH7 by Materials Project

description: Ba2AlH7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ba–H bond distances ranging from 2.58–2.84 Å. Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.74–1.80 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.
DOI: 10.17188/1285287
title: Materials Data on KGd2Cu(MoO4)4 by Materials Project

description: KGd2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.24 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.53 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. Cu1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Gd3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom.
DOI: 10.17188/1285288
title: Materials Data on K3H3S2(O4F)2 by Materials Project

description: K3H3S2(O4F)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.66–2.82 Å. The K–F bond length is 2.77 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.45 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.94–3.15 Å. Both K–F bond lengths are 3.27 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. Both K–F bond lengths are 3.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.38 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.49 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one S6+ and one O2- atom. The H–S bond length is 1.91 Å. The H–O bond length is 1.04 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. There is two shorter (1.49 Å) and one longer (1.66 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one F1- atom. The O–F bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded to three K1+ and one O2- atom to form distorted corner-sharing OK3O tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one O2- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two H1+ atoms.
DOI: 10.17188/1285289
title: Materials Data on NpH16C4N8ClO6 by Materials Project

description: NpO2Cl(CO(NH2)2)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen urea molecules and four NpO2Cl clusters. In each NpO2Cl cluster, Np5+ is bonded in a distorted linear geometry to two equivalent O2- and one Cl1- atom. Both Np–O bond lengths are 1.86 Å. The Np–Cl bond length is 2.89 Å. O2- is bonded in a single-bond geometry to one Np5+ atom. Cl1- is bonded in a distorted single-bond geometry to one Np5+ atom.
DOI: 10.17188/1285290
title: Materials Data on Al2Si2H4O9 by Materials Project

description: Al2Si2O5(OH)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Al2Si2O5(OH)4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom.
DOI: 10.17188/1285291
title: Materials Data on K2Na2Sb2H6O3F10 by Materials Project

description: K2Na2Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one K2Na2Sb2H2OF10 framework. In the K2Na2Sb2H2OF10 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.09 Å. Na1+ is bonded to one O2- and five F1- atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 17°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.26–2.41 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Sb–F bond distances ranging from 2.03–2.17 Å. There are two 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. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom.
DOI: 10.17188/1285292
title: Materials Data on InP2H4NO8 by Materials Project

description: In(PO4)2NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one In(PO4)2 framework. In the In(PO4)2 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.21 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 three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.