cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267995
title: Materials Data on K2SbSO4F3 by Materials Project

description: K2SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.93–3.42 Å. There are a spread of K–F bond distances ranging from 2.73–3.12 Å. In the second K1+ site, K1+ is bonded to four O2- and three F1- atoms to form distorted KO4F3 pentagonal bipyramids that share corners with two equivalent KO4F3 pentagonal bipyramids and corners with four equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.99 Å. There are two shorter (2.75 Å) and one longer (2.86 Å) K–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.36 Å) and one longer (2.45 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.99–2.05 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent KO4F3 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four 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 distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form distorted corner-sharing FK3Sb tetrahedra.
DOI: 10.17188/1267996
title: Materials Data on K3Sb2N2O6F7 by Materials Project

description: K3Sb2N2O6F7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are two shorter (2.83 Å) and one longer (2.91 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. All K–O bond lengths are 2.95 Å. There are four shorter (2.84 Å) and two longer (2.88 Å) K–F bond lengths. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.38 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sb3+ atom.
DOI: 10.17188/1267997
title: Materials Data on TeS4(NCl)4 by Materials Project

description: (NS)4TeCl4 is alpha carbon monoxide-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four TeCl4 clusters. In each TeCl4 cluster, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.48–2.54 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1267998
title: Materials Data on Ag5IO6 by Materials Project

description: Ag5O6I crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ag+1.40+ sites. In the first Ag+1.40+ site, Ag+1.40+ is bonded in a 2-coordinate geometry to six equivalent O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.84 Å. In the second Ag+1.40+ site, Ag+1.40+ is bonded to six equivalent O2- atoms to form distorted AgO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra and edges with three equivalent AgO6 pentagonal pyramids. There are three shorter (2.52 Å) and three longer (2.64 Å) Ag–O bond lengths. O2- is bonded in a 6-coordinate geometry to five Ag+1.40+ and one I5+ atom. The O–I bond length is 1.94 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share edges with six equivalent AgO6 pentagonal pyramids.
DOI: 10.17188/1267999
title: Materials Data on Na3NiF6 by Materials Project

description: Na3NiF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.74 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Na–F bond distances ranging from 2.24–2.33 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Ni–F bond distances ranging from 1.91–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Ni3+ atom.
DOI: 10.17188/1268000
title: Materials Data on LaH6(ClO3)3 by Materials Project

description: LaH6(O3Cl)3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. La is bonded in a distorted q6 geometry to nine O atoms. There are three shorter (2.58 Å) and six longer (2.59 Å) La–O bond lengths. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one La and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1268022
title: Materials Data on K3Pu(H3O4)2 by Materials Project

description: K3Pu(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.93 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.88–2.28 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and 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 K1+ and 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 water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pu7+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Pu7+, and one H1+ atom.
DOI: 10.17188/1268023
title: Materials Data on Na2Tl2B10O17 by Materials Project

description: Na2Tl2B10O17 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 2.37–3.05 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.53 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+, one Tl1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Tl1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Tl1+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Tl1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms.
DOI: 10.17188/1268024
title: Materials Data on Cu(SbO3)2 by Materials Project

description: CuSb2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are four shorter (2.07 Å) and two longer (2.09 Å) Cu–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1268025
title: Materials Data on H12C5N2O by Materials Project

description: C5H12N2O is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two cyanic acid molecules and two tetramethylammonium molecules.
DOI: 10.17188/1268026
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 is Ilmenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four equivalent MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.07 Å) and four longer (2.11 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with twelve equivalent MgO6 octahedra and corners with six equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.63 Å) and three longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1268027
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268028
title: Materials Data on Ba3Ta2CdO9 by Materials Project

description: Ba3Ta2CdO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CdO6 octahedra, and faces with five equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CdO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.94 Å) and six longer (2.98 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CdO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.93 Å) and three longer (2.12 Å) Ta–O bond lengths. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–O bond lengths are 2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ta5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1268029
title: Materials Data on KZnB(PO4)2 by Materials Project

description: KZnB(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.30 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.12 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Zn–O bond length. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 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 two equivalent ZnO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one B3+, and one P5+ atom.
DOI: 10.17188/1268031
title: Materials Data on SrTa2Bi2O9 by Materials Project

description: SrBi2Ta2O9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.78 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.90–2.14 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.96 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1268032
title: Materials Data on H3CS by Materials Project

description: CH3S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethyl disulfide molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. In the second C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. There are six inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the sixth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom.