cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271378
title: Materials Data on BaCa2C2(O3F)2 by Materials Project

description: BaCa2C2(O3F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to six O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Ba–O bond lengths. There are two shorter (2.81 Å) and two longer (2.91 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.52 Å. Both Ca–F bond lengths are 2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–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 Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1271379
title: Materials Data on BaZr4(PO4)6 by Materials Project

description: BaZr4P6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.16 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1271380
title: Materials Data on SbPOF8 by Materials Project

description: SbPOF8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbPOF8 clusters. Sb5+ is bonded to one O2- and five F1- atoms to form SbOF5 octahedra that share a cornercorner with one POF3 tetrahedra. The Sb–O bond length is 2.12 Å. There is three shorter (1.90 Å) and two longer (1.91 Å) Sb–F bond length. P5+ is bonded to one O2- and three F1- atoms to form POF3 tetrahedra that share a cornercorner with one SbOF5 octahedra. The corner-sharing octahedral tilt angles are 17°. The P–O bond length is 1.47 Å. There is two shorter (1.52 Å) and one longer (1.53 Å) P–F bond length. O2- is bonded in a 1-coordinate geometry to one Sb5+ and one P5+ atom. There are eight 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 Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1271381
title: Materials Data on Na3FeF6 by Materials Project

description: Na3FeF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.95 Å) and four longer (1.97 Å) Fe–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom.
DOI: 10.17188/1271383
title: Materials Data on Hg3SO6 by Materials Project

description: Hg3O2(SO4) crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–3.01 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.10 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.
DOI: 10.17188/1271384
title: Materials Data on KBa2(PO3)5 by Materials Project

description: KBa2(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.33 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.00 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ba2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ba2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom.
DOI: 10.17188/1271385
title: Materials Data on TaO3 by Materials Project

description: TaO3 is alpha Rhenium trioxide structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ta is bonded to six equivalent O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ta–O bond lengths are 1.98 Å. O is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1271386
title: Materials Data on Sc2ZnS4 by Materials Project

description: ZnSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent ScS6 octahedra. All Sc–S bond lengths are 2.58 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc3+ and one Zn2+ atom.
DOI: 10.17188/1271387
title: Materials Data on Y2ZnS4 by Materials Project

description: Y2ZnS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent YS6 octahedra. All Y–S bond lengths are 2.74 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zn–S bond lengths are 2.42 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Zn2+ atom.
DOI: 10.17188/1271388
title: Materials Data on Sc2ZnSe4 by Materials Project

description: Sc2ZnSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Se2- atoms to form ScSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent ScSe6 octahedra. All Sc–Se bond lengths are 2.72 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent ScSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–Se bond lengths are 2.49 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc3+ and one Zn2+ atom.
DOI: 10.17188/1271389
title: Materials Data on Zn(InSe2)2 by Materials Project

description: ZnIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–Se bond lengths are 2.54 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.78 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms.
DOI: 10.17188/1271390
title: Materials Data on Mg(ScSe2)2 by Materials Project

description: Mg(ScSe2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent ScSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–Se bond lengths are 2.58 Å. Sc3+ is bonded to six equivalent Se2- atoms to form ScSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent ScSe6 octahedra. All Sc–Se bond lengths are 2.72 Å. Se2- is bonded to one Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeMgSc3 trigonal pyramids.
DOI: 10.17188/1271391
title: Materials Data on Y2ZnSe4 by Materials Project

description: Y2ZnSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent YSe6 octahedra. All Y–Se bond lengths are 2.87 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zn–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Zn2+ atom.
DOI: 10.17188/1271392
title: Materials Data on Cu2PPd2 by Materials Project

description: Pd2Cu2P crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Pd is bonded in a 12-coordinate geometry to four equivalent Pd, six equivalent Cu, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–2.94 Å. There are a spread of Pd–Cu bond distances ranging from 2.69–3.02 Å. There are one shorter (2.38 Å) and one longer (2.41 Å) Pd–P bond lengths. Cu is bonded in a 2-coordinate geometry to six equivalent Pd and two equivalent P atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Cu–P bond lengths. P is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent Cu atoms.
DOI: 10.17188/1271393
title: Materials Data on BeC2 by Materials Project

description: BeC2 crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of two BeC2 ribbons oriented in the (1, 1, 0) direction. Be2+ is bonded in a linear geometry to two equivalent C1- atoms. Both Be–C bond lengths are 1.75 Å. C1- is bonded in a distorted linear geometry to one Be2+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1271394
title: Materials Data on Y2MgS4 by Materials Project

description: MgY2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.51 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent YS6 octahedra. All Y–S bond lengths are 2.75 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Y3+ atoms.
DOI: 10.17188/1271395
title: Materials Data on Mg(InSe2)2 by Materials Project

description: Mg(InSe2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–Se bond lengths are 2.62 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.78 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent In3+ atoms.
DOI: 10.17188/1271397
title: Materials Data on Li(CN)2 by Materials Project

description: Li(CN)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Li(CN)2 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.13 Å) Li–N bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one C+2.50+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C+2.50+ atom.
DOI: 10.17188/1271398
title: Materials Data on H2CO3 by Materials Project

description: H2CO3 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two H2CO3 ribbons oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom.
DOI: 10.17188/1271399
title: Materials Data on Si(CO)2 by Materials Project

description: Si(CO)2 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two dimethoxysilicon;silicon molecules and four formaldehyde molecules.
DOI: 10.17188/1271400
title: Materials Data on Na2H3CO6 by Materials Project

description: Na2CH3O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one C, and one H atom to form a mixture of distorted edge and corner-sharing ONa2HC tetrahedra. In the second O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the third O site, O is bonded to two equivalent Na, one C, and one H atom to form a mixture of distorted edge and corner-sharing ONa2HC tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the fifth O site, O is bonded to two equivalent Na, one C, and one H atom to form distorted corner-sharing ONa2HC tetrahedra. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom.
DOI: 10.17188/1271401
title: Materials Data on Si by Materials Project

description: Si crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.80 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to seven equivalent Si atoms.
DOI: 10.17188/1271402
title: Materials Data on Mn3N2 by Materials Project

description: Mn3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent N3- atoms. There are three shorter (1.84 Å) and one longer (2.48 Å) Mn–N bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent N3- atoms to form edge-sharing MnN6 octahedra. There are two shorter (2.25 Å) and four longer (2.28 Å) Mn–N bond lengths. N3- is bonded in a 3-coordinate geometry to seven Mn2+ atoms.