cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317017
title: Materials Data on RbBaSiHO4 by Materials Project

description: RbBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.77–3.57 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There is three shorter (1.64 Å) and one longer (1.74 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Ba2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ba2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1317018
title: Materials Data on Si3H by Materials Project

description: Si3H crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Si3H sheet oriented in the (0, 0, 1) direction. there are three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.36 Å. In the third Si site, Si is bonded in a single-bond geometry to three equivalent Si and one H atom. The Si–H bond length is 1.50 Å. H is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1317019
title: Materials Data on KBaSiHO4 by Materials Project

description: KBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.20 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.89 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1317020
title: Materials Data on HC by Materials Project

description: CH is alpha-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four methane molecules. C is bonded in a distorted single-bond geometry to one H atom. The C–H bond length is 1.10 Å. H is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1317021
title: Materials Data on CO3 by Materials Project

description: CO3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one methane molecule and one O2 sheet oriented in the (0, 0, 1) direction. In the O2 sheet, there are two inequivalent O sites. In the first O site, O is bonded in a square co-planar geometry to four equivalent O atoms. All O–O bond lengths are 1.77 Å. In the second O site, O is bonded in a distorted linear geometry to two equivalent O atoms.
DOI: 10.17188/1317022
title: Materials Data on HC by Materials Project

description: CH crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four isobutene molecules. there are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.40 Å) and one longer (1.51 Å) C–C bond length. In the second C site, C is bonded in a distorted water-like geometry to one C and two equivalent H atoms. Both C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C and one H atom. The C–H bond length is 1.09 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1317023
title: Materials Data on CO2 by Materials Project

description: CO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CO2 ribbons oriented in the (0, 1, 0) direction. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.19–1.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1317024
title: Materials Data on Hf5ZnSb3 by Materials Project

description: Hf5ZnSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Zn and five equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing HfZn2Sb5 pentagonal bipyramids. Both Hf–Zn bond lengths are 2.73 Å. There are a spread of Hf–Sb bond distances ranging from 2.95–3.06 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Hf–Sb bond lengths are 3.04 Å. Zn is bonded to six equivalent Hf atoms to form distorted face-sharing ZnHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1317025
title: Materials Data on HC3 by Materials Project

description: C3H crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one C3H ribbon oriented in the (1, 0, 0) direction. there are six inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to two equivalent C+0.33- and one H1+ atom. Both C–C bond lengths are 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to two equivalent C+0.33- and one H1+ atom. Both C–C bond lengths are 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. The C–C bond length is 1.45 Å. In the fourth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. Both C–C bond lengths are 1.42 Å. In the fifth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. The C–C bond length is 1.45 Å. In the sixth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom.
DOI: 10.17188/1317026
title: Materials Data on Ti5Si3C by Materials Project

description: Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ti–Si bond lengths are 2.61 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ti–Si bond distances ranging from 2.64–2.90 Å. Both Ti–C bond lengths are 2.16 Å. Si4- is bonded in a 9-coordinate geometry to nine Ti+3.20+ atoms. C4- is bonded to six equivalent Ti+3.20+ atoms to form face-sharing CTi6 octahedra.
DOI: 10.17188/1317027
title: Materials Data on HC6 by Materials Project

description: C6H crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one C6H ribbon oriented in the (1, 0, 0) direction. there are six inequivalent C+0.17- sites. In the first C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There are a spread of C–C bond distances ranging from 1.40–1.44 Å. In the second C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There are a spread of C–C bond distances ranging from 1.42–1.44 Å. In the third C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the fourth C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to two equivalent C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. In the sixth C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. H1+ is bonded in a single-bond geometry to one C+0.17- atom.
DOI: 10.17188/1317028
title: Materials Data on H6PbCI3N by Materials Project

description: CH3NH3PbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Pb–I bond distances ranging from 3.23–3.25 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1317029
title: Materials Data on H4C6O by Materials Project

description: (CH)4C2O crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four dimethyl ether molecules and sixteen methane molecules.
DOI: 10.17188/1317030
title: Materials Data on VMo by Materials Project

description: MoV crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V is bonded to six equivalent V and six equivalent Mo atoms to form VV6Mo6 cuboctahedra that share corners with eighteen equivalent VV6Mo6 cuboctahedra, edges with six equivalent VV6Mo6 cuboctahedra, edges with twelve equivalent MoV6Mo6 cuboctahedra, faces with eight equivalent VV6Mo6 cuboctahedra, and faces with twelve equivalent MoV6Mo6 cuboctahedra. All V–V bond lengths are 2.70 Å. All V–Mo bond lengths are 2.86 Å. Mo is bonded to six equivalent V and six equivalent Mo atoms to form MoV6Mo6 cuboctahedra that share corners with eighteen equivalent MoV6Mo6 cuboctahedra, edges with six equivalent MoV6Mo6 cuboctahedra, edges with twelve equivalent VV6Mo6 cuboctahedra, faces with eight equivalent MoV6Mo6 cuboctahedra, and faces with twelve equivalent VV6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.70 Å.
DOI: 10.17188/1317031
title: Materials Data on H2CO by Materials Project

description: CH2O crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules. C2+ is bonded in a trigonal planar geometry to two equivalent H and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.22 Å. H is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1317033
title: Materials Data on CsSrSiHO4 by Materials Project

description: CsSrSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.88–3.39 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.88 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sr2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1317034
title: Materials Data on RbSrSiHO4 by Materials Project

description: RbSrSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.68 Å) and one longer (2.74 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.75–3.41 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.48–2.74 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.65 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Sr2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sr2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1317035
title: Materials Data on H2C3 by Materials Project

description: C3H2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules. there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to three C+0.67- atoms. The C–C bond length is 1.48 Å. H1+ is bonded in a single-bond geometry to one C+0.67- atom.
DOI: 10.17188/1317036
title: Materials Data on H4C5O2 by Materials Project

description: C5H4O2 is alpha Np-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methyl methacrylate molecules. there are five inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the third C site, C is bonded in a distorted bent 120 degrees geometry to one C and two O2- atoms. The C–C bond length is 1.49 Å. There is one shorter (1.23 Å) and one longer (1.36 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1317037
title: Materials Data on H4C2O by Materials Project

description: CH3CHO crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of sixteen methane molecules and four CHO ribbons oriented in the (0, 0, 1) direction. In each CHO ribbon, C1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.42 Å) and one longer (1.46 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a bent 120 degrees geometry to two equivalent C1- atoms.
DOI: 10.17188/1317038
title: Materials Data on H4C2O by Materials Project

description: CH3CHO crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of seven dimethyl ether molecules.
DOI: 10.17188/1317039
title: Materials Data on H2CSO4 by Materials Project

description: CH2SO4 crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two CH2SO4 ribbons oriented in the (0, 0, 1) direction. C4+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form CH2O2 tetrahedra that share corners with two equivalent SO4 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.44 Å. H1+ is bonded in a single-bond geometry to one C4+ atom. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CH2O2 tetrahedra. There is two shorter (1.42 Å) and two longer (1.61 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1317040
title: Materials Data on CO2 by Materials Project

description: CO2 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of four CO2 ribbons oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.19–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1317041
title: Materials Data on CsBaSiHO4 by Materials Project

description: CsBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 2.86 Å. There are a spread of Cs–O bond distances ranging from 2.90–3.55 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Ba2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1317042
title: Materials Data on H2CO by Materials Project

description: CH2O crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of four CH2O ribbons oriented in the (0, 0, 1) direction. C2+ is bonded to two H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There is one shorter (1.39 Å) and one longer (1.44 Å) C–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a bent 120 degrees geometry to two equivalent C2+ atoms.