cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287810
title: Materials Data on FePH6NO5 by Materials Project

description: Fe(OH)HPO4NH4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonium molecules and one Fe(OH)HPO4 sheet oriented in the (0, 0, 1) direction. In the Fe(OH)HPO4 sheet, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two equivalent H1+ atoms.
DOI: 10.17188/1287811
title: Materials Data on Ba2Fe3P6HO22 by Materials Project

description: Ba2Fe3P6HO22 crystallizes in the triclinic P-1 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 2.74–3.01 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are three 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ 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 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1287812
title: Materials Data on NiH8(ClO2)2 by Materials Project

description: NiH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NiH8(O2Cl)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Ni–O bond distances ranging from 2.09–2.15 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ni–Cl bond lengths. There are eight 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1287813
title: Materials Data on NiPH6NO5 by Materials Project

description: NiNH4PO4H2O crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonium molecules and one NiPH2O5 sheet oriented in the (0, 0, 1) direction. In the NiPH2O5 sheet, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ni–O bond distances ranging from 2.03–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.
DOI: 10.17188/1287814
title: Materials Data on BaV2H2(Se2O7)2 by Materials Project

description: BaV2H2(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.01 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one H1+, and one Se+3.50+ atom.
DOI: 10.17188/1287815
title: Materials Data on NiSn2H12(OF)6 by Materials Project

description: NiSn2H12(OF)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NiSn2H12(OF)6 sheet oriented in the (0, 1, 0) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.09 Å. Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Sn–F bond lengths. There are six 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- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.68 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ and two H1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Sn2+ and two H1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ atom.
DOI: 10.17188/1287816
title: Materials Data on MnH6SO6 by Materials Project

description: MnH6SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two MnH6SO6 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Mn–H bond length is 2.31 Å. There are a spread of Mn–O bond distances ranging from 2.14–2.52 Å. There are six 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 Mn2+ and 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 1.00 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.
DOI: 10.17188/1287817
title: Materials Data on Rb2FeH2Cl5O by Materials Project

description: Rb2FeH2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.80 Å. Fe3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Fe–O bond length is 2.14 Å. There are a spread of Fe–Cl bond distances ranging from 2.37–2.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Fe3+ atom to form distorted corner-sharing ClRb4Fe square pyramids. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Fe3+ atom.
DOI: 10.17188/1287818
title: Materials Data on MnP(HO)7 by Materials Project

description: MnPH5O7H2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four MnPH5O7 clusters. In each MnPH5O7 cluster, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.65–2.08 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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. In the fourth 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 fifth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1287819
title: Materials Data on V3P2H12C3N2O15 by Materials Project

description: V3P2O15CH2(CH3NH2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methane molecules, eight methylammonium molecules, and one V3P2O15 framework. In the V3P2O15 framework, there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–O bond distances ranging from 1.60–1.96 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms.
DOI: 10.17188/1287820
title: Materials Data on Na2CoH8(CO5)2 by Materials Project

description: Na2CoH8(CO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one C4+ atom.
DOI: 10.17188/1287821
title: Materials Data on CsCoH18N6(ClO2)4 by Materials Project

description: Cs(O2Cl)4Co(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three azane;cobalt molecules and three Cs(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Cs(O2Cl)4 sheet, Cs1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 3.09 Å. Both Cs–Cl bond lengths are 3.56 Å. There are two 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 1.47 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ atom. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.