cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272066
title: Materials Data on KPuCO5 by Materials Project

description: KPu(CO3)O2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form a mixture of face and edge-sharing KO12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.12 Å) K–O bond lengths. Pu5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Pu–O bond lengths are 1.83 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Pu5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.
DOI: 10.17188/1272067
title: Materials Data on Rb2Sn2Hg3S8 by Materials Project

description: Rb2Hg3Sn2S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.36–3.88 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra and corners with two equivalent HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.48–2.88 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.44 Å) Hg–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent HgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Hg2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Hg2+, and one Sn4+ atom.
DOI: 10.17188/1272068
title: Materials Data on Al2Ge(O2F)2 by Materials Project

description: Al2Ge(O2F)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Al–F bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1272069
title: Materials Data on Fe2Se2O7 (SG:56) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272070
title: Materials Data on Y2GeO5 by Materials Project

description: Y2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.23–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.70 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Y3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ge4+ atom.
DOI: 10.17188/1272071
title: Materials Data on Y2Hf2O7 by Materials Project

description: Y2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.53 Å) Y–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Hf–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OY2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1272072
title: Materials Data on Ba3(PS4)2 by Materials Project

description: Ba3(PS4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six S2- atoms. All Ba–S bond lengths are 3.36 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.02 Å) and three longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom.
DOI: 10.17188/1272073
title: Materials Data on BaCa(GaO2)4 by Materials Project

description: BaCa(GaO2)4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.38 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.40 Å) and four longer (2.47 Å) Ca–O bond lengths. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1272075
title: Materials Data on Na4Ce(As2O7)2 by Materials Project

description: Na4Ce(As2O7)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.41 Å) Ce–O bond lengths. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one As5+ atom.
DOI: 10.17188/1272076
title: Materials Data on OsOF4 by Materials Project

description: OsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two OsOF4 ribbons oriented in the (0, 0, 1) direction. Os6+ is bonded to one O2- and five F1- atoms to form corner-sharing OsOF5 octahedra. The corner-sharing octahedral tilt angles are 41°. The Os–O bond length is 1.68 Å. There are a spread of Os–F bond distances ranging from 1.88–2.10 Å. O2- is bonded in a single-bond geometry to one Os6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Os6+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom.
DOI: 10.17188/1272077
title: Materials Data on BaV2CuO7 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272078
title: Materials Data on KAu(SO4)2 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272080
title: Materials Data on Na3FeS3 by Materials Project

description: Na3FeS3 crystallizes in the monoclinic P2_1/c 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 four S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.81–3.25 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent FeS4 tetrahedra, edges with two equivalent NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–S bond distances ranging from 2.84–3.47 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS6 octahedra, edges with two equivalent NaS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 8-coordinate geometry to four Na1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1272081
title: Materials Data on CsAlSiO4 by Materials Project

description: CsAlSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.74 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Cs1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1272082
title: Materials Data on Na4Sc2(PO4)3 by Materials Project

description: Na4Sc2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. Sc+2.50+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sc+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc+2.50+, and one P5+ atom.
DOI: 10.17188/1272083
title: Materials Data on Cs2KMnF6 by Materials Project

description: Cs2KMnF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MnF6 octahedra. All Cs–F bond lengths are 3.27 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.62 Å. Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 1.99 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Mn3+ atom.
DOI: 10.17188/1272084
title: Materials Data on Ba2Nd2Si4O13 by Materials Project

description: Ba2Nd2Si4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.12 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.83 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent Nd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Nd3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Nd3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Nd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Nd3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent Nd3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Nd3+, and one Si4+ atom.
DOI: 10.17188/1272085
title: Materials Data on TlSbO3 by Materials Project

description: TlSbO3 crystallizes in the hexagonal P6_322 space group. The structure is two-dimensional and consists of two TlSbO3 sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.59 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. All Sb–O bond lengths are 2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. All Sb–O bond lengths are 2.04 Å. O2- is bonded in a distorted T-shaped geometry to one Tl1+ and two Sb5+ atoms.
DOI: 10.17188/1272086
title: Materials Data on YAg3(PS4)2 by Materials Project

description: YAg3(PS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.09 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–2.71 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.74 Å) Ag–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ag1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Y3+, one Ag1+, and one P5+ atom. In the third S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Y3+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1272087
title: Materials Data on Cu2SiS3 by Materials Project

description: Cu2SiS3 is Enargite-like structured and crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.29 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent SiS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three equivalent SiS4 tetrahedra and corners with nine CuS4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.26 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to four Cu1+ atoms to form corner-sharing SCu4 tetrahedra.