cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286400
title: Materials Data on NaSc(SiO3)2 by Materials Project

description: NaScSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/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 2.44–3.01 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sc3+, and one Si4+ atom.
DOI: 10.17188/1286405
title: Materials Data on H22C10O3 by Materials Project

description: (CH2)6(CH)6(CH3)2(CH2O)4(CHO)2(H2)5 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of forty-eight hydrogen molecules, forty-eight methane molecules, forty-eight methane molecules, sixteen methane molecules, thirty-two methanol molecules, and sixteen methanol molecules.
DOI: 10.17188/1286407
title: Materials Data on NaB(HO)4 by Materials Project

description: NaB(OH)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaB(OH)4 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one B3+, and one H1+ atom.
DOI: 10.17188/1286408
title: Materials Data on Al2H12(SeO5)3 by Materials Project

description: Al2H12(SeO5)3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.91 Å) and three longer (1.93 Å) Al–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent H1+ and one Se4+ atom.
DOI: 10.17188/1286409
title: Materials Data on Sr2Mg3H10 by Materials Project

description: Sr2Mg3H10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Sr–H bond distances ranging from 2.48–2.94 Å. In the second Sr2+ site, Sr2+ is bonded to twelve H1- atoms to form distorted SrH12 cuboctahedra that share corners with four equivalent SrH12 cuboctahedra, corners with two equivalent MgH6 octahedra, an edgeedge with one SrH12 cuboctahedra, edges with two equivalent MgH6 octahedra, and faces with five MgH6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sr–H bond distances ranging from 2.55–2.89 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with two equivalent SrH12 cuboctahedra, corners with three MgH6 octahedra, an edgeedge with one MgH6 octahedra, and faces with two equivalent SrH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Mg–H bond distances ranging from 1.89–2.08 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with five MgH6 octahedra and faces with three equivalent SrH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Mg–H bond distances ranging from 1.90–1.99 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four MgH6 octahedra, edges with two equivalent SrH12 cuboctahedra, and edges with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. All Mg–H bond lengths are 1.92 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four Sr2+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a linear geometry to four Sr2+ and two equivalent Mg2+ atoms. In the fifth H1- site, H1- is bonded to two Sr2+ and two Mg2+ atoms to form a mixture of distorted edge and corner-sharing HSr2Mg2 tetrahedra. In the sixth H1- site, H1- is bonded to three Sr2+ and one Mg2+ atom to form distorted HSr3Mg tetrahedra that share corners with eight HSr2Mg2 tetrahedra and edges with three equivalent HSr3Mg tetrahedra. In the seventh H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the eighth H1- site, H1- is bonded in a 2-coordinate geometry to three Sr2+ and two Mg2+ atoms.
DOI: 10.17188/1286410
title: Materials Data on SnH12Pt(N2Cl3)2 by Materials Project

description: Pt(NH3)4SnCl6 is Halite, Rock Salt structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four Pt(NH3)4 clusters and four SnCl6 clusters. In each Pt(NH3)4 cluster, Pt2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pt–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.49 Å) Sn–Cl bond lengths. There are two 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.
DOI: 10.17188/1286413
title: Materials Data on Li(H3N)4 by Materials Project

description: Li(NH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic I-43d space group. The structure is zero-dimensional and consists of sixteen Li(NH3)4 clusters. Li1+ is bonded in a tetrahedral geometry to four N+2.75- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. There are two inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to one Li1+ and three equivalent H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N+2.75- site, N+2.75- is bonded to one Li1+ and three H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom.
DOI: 10.17188/1286416
title: Materials Data on KNaReH9 by Materials Project

description: KNaReH9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten H+0.56- atoms. There are a spread of K–H bond distances ranging from 2.75–2.95 Å. Na1+ is bonded in a distorted body-centered cubic geometry to eight H+0.56- atoms. There are a spread of Na–H bond distances ranging from 2.36–2.48 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.68–1.72 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded to two equivalent K1+, one Na1+, and one Re3+ atom to form a mixture of distorted corner and edge-sharing HK2NaRe tetrahedra. In the sixth H+0.56- site, H+0.56- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Re3+ atom.
DOI: 10.17188/1286417
title: Materials Data on CuH3(NO2)3 by Materials Project

description: Cu(NO3)2NH3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one Cu(NO3)2 sheet oriented in the (1, 0, 0) direction. In the Cu(NO3)2 sheet, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.37 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. In the second N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one N+2.33+ atom.
DOI: 10.17188/1286418
title: Materials Data on HC2S2N(O2F3)2 by Materials Project

description: (CF3SO2)2NH crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four ammonia molecules, eight fluoroform molecules, and eight sulfur dioxide molecules.
DOI: 10.17188/1286420
title: Materials Data on P5H5N6(Cl4O)2 by Materials Project

description: P3N5H5Cl4P2N(OCl2)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 2,2,6,6-tetrachloro-4,4-diaminohexahydro-1,3,5,2,4,6-triazatriphosphorine molecules and two P2N(OCl2)2 clusters. In each P2N(OCl2)2 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.59 Å. The P–O bond length is 1.50 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.60 Å. The P–O bond length is 1.49 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) P–Cl bond lengths. N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1286422
title: Materials Data on ZnH12(IN2)2 by Materials Project

description: ZnN2H8IN2(H2)2I crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, twelve hydrogen molecules, four nitrogen molecules, and four ZnN2H8I clusters. In each ZnN2H8I cluster, Zn2+ is bonded in a distorted water-like geometry to two N3- and one I1- atom. There are one shorter (2.00 Å) and one longer (2.08 Å) Zn–N bond lengths. The Zn–I bond length is 2.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one I1- atom. The H–I bond length is 1.92 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. I1- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent H1+ atoms.
DOI: 10.17188/1286423
title: Materials Data on InP(H2O3)2 by Materials Project

description: InPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 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 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 0.98 Å. There are six 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 2-coordinate geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one P5+, and one H1+ atom.
DOI: 10.17188/1286424
title: Materials Data on AsH12C4I3 by Materials Project

description: (CH3)4As(I)3 crystallizes in the tetragonal P4_2/m space group. The structure is zero-dimensional and consists of ten (CH3)4As clusters and ten I clusters. In each (CH3)4As cluster, C+1.50- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to four equivalent C+1.50- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.99 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one I1- atom.
DOI: 10.17188/1286426
title: Materials Data on TiP2H4O9 by Materials Project

description: Ti(HPO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Ti(HPO4)2 sheets oriented in the (0, 0, 1) direction. In each Ti(HPO4)2 sheet, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. 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 1.01 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ 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. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1286427
title: Materials Data on CuH2N2O7 by Materials Project

description: CuN2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuN2H2O7 ribbons oriented in the (0, 1, 0) direction. Cu2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.38 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. 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 0.98 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.