cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271986
title: Materials Data on KAg3As2S5 by Materials Project

description: KAg3As2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.58 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.60–2.74 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.41 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.35 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.33 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.35 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Ag1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one As3+ atom. In the fourth S2- site, S2- is bonded to two equivalent K1+, two equivalent Ag1+, and one As3+ atom to form distorted corner-sharing SK2Ag2As square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ag1+, and two As3+ atoms. In the sixth S2- site, S2- is bonded to one K1+, three Ag1+, and one As3+ atom to form distorted SKAg3As trigonal bipyramids that share corners with two equivalent SK2Ag2As square pyramids and a cornercorner with one SKAg3As trigonal bipyramid.
DOI: 10.17188/1271987
title: Materials Data on BaZnSiO4 by Materials Project

description: BaZnSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.99 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1271988
title: Materials Data on NbCoO4 (SG:12) 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: 10.17188/1271989
title: Materials Data on DySCl by Materials Project

description: DySCl is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded to four equivalent S2- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing DyS4Cl3 pentagonal bipyramids. There are three shorter (2.73 Å) and one longer (2.75 Å) Dy–S bond lengths. There are a spread of Dy–Cl bond distances ranging from 2.81–2.85 Å. S2- is bonded to four equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Dy3+ atoms.
DOI: 10.17188/1271990
title: Materials Data on Na(CO)3 by Materials Project

description: Na(CO)3 crystallizes in the orthorhombic Fddd 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 2.50–2.91 Å. There are two inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C+1.67+ atom.
DOI: 10.17188/1271991
title: Materials Data on NaLiCO3 (SG:189) 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: 10.17188/1271992
title: Materials Data on KHfCuF7 (SG:63) 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: 10.17188/1271993
title: Materials Data on Si2Ag6O7 by Materials Project

description: Ag6Si2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.98 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.41 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom.
DOI: 10.17188/1271994
title: Materials Data on Cs3AlGe2O7 by Materials Project

description: Cs3AlGe2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.63 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom.
DOI: 10.17188/1271995
title: Materials Data on Rb2NiF4 by Materials Project

description: Rb2NiF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–2.94 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.08 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Rb1+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing FRb5Ni octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1271996
title: Materials Data on Ba2AlCu2F11 by Materials Project

description: Ba2Cu2AlF11 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.90 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent AlF6 octahedra, a cornercorner with one CuF5 square pyramid, and an edgeedge with one CuF5 square pyramid. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Cu–F bond distances ranging from 1.91–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to five F1- atoms to form distorted CuF5 square pyramids that share a cornercorner with one CuF6 octahedra, corners with two equivalent AlF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Cu–F bond distances ranging from 1.91–2.25 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with two equivalent CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+, one Cu2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to two Ba2+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cu2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cu2+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Cu2+, and one Al3+ atom.
DOI: 10.17188/1271997
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four lead;sulfanide molecules. Pb2+ is bonded in a distorted single-bond geometry to one S2- atom. The Pb–S bond length is 2.69 Å. S2- is bonded in a single-bond geometry to one Pb2+ atom.
DOI: 10.17188/1271999
title: Materials Data on LuSeO3F by Materials Project

description: LuSeO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Lu3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing LuO5F2 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.37 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) Lu–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Lu3+ atoms.
DOI: 10.17188/1272000
title: Materials Data on SbSe(BrF2)3 by Materials Project

description: SbSe(BrF2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with three equivalent SeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. Se2- is bonded to three Br1+ and three F1- atoms to form distorted SeBr3F3 octahedra that share corners with three equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. All Se–Br bond lengths are 2.32 Å. There are a spread of Se–F bond distances ranging from 2.80–2.91 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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 distorted single-bond geometry to one Sb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1272012
title: Materials Data on SeS2(NCl)2 by Materials Project

description: SeS2(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SeS2(NCl)2 clusters. there are four inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.80 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.59 Å. In the fourth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.48–3.10 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+, one S2-, and four Cl1- atoms. The Se–S bond length is 2.33 Å. There are a spread of Se–Cl bond distances ranging from 2.33–3.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 3.12 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+, one Se2-, and one Cl1- atom. The S–Cl bond length is 3.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- and two S2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Se2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom.
DOI: 10.17188/1272013
title: Materials Data on Na3Li3Cr2F12 (SG:230) 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: 10.17188/1272015
title: Materials Data on Rb2CrF5 (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: 10.17188/1272017
title: Materials Data on KCoF3 (SG:221) 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: 10.17188/1272018
title: Materials Data on AlBiSCl4 by Materials Project

description: AlBiSCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. Bi3+ is bonded to three equivalent S2- and three Cl1- atoms to form BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiS3Cl3 octahedra. There are a spread of Bi–S bond distances ranging from 2.68–2.73 Å. There are a spread of Bi–Cl bond distances ranging from 3.02–3.15 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.
DOI: 10.17188/1272019
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.