cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280483
title: Materials Data on K2Pd(NO2)4 by Materials Project

description: (K(NO2)2)2Pd crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four palladium molecules and one K(NO2)2 framework. In the K(NO2)2 framework, there are two inequivalent K1+ sites. In the first 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 2.82–3.12 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 2.73–3.34 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom.
DOI: 10.17188/1280484
title: Materials Data on BaCa(CO3)2 by Materials Project

description: BaCa(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.31 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom.
DOI: 10.17188/1280485
title: Materials Data on Ba2(InAs)5 by Materials Project

description: Ba2(InAs)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven As3- atoms to form distorted BaAs7 pentagonal bipyramids that share a cornercorner with one InAs4 tetrahedra, edges with four BaAs7 pentagonal bipyramids, edges with two equivalent InAs4 tetrahedra, and faces with two equivalent BaAs7 pentagonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.35–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to seven As3- atoms to form distorted BaAs7 pentagonal bipyramids that share corners with three equivalent InAs4 tetrahedra, edges with six BaAs7 pentagonal bipyramids, and an edgeedge with one InAs4 tetrahedra. There are a spread of Ba–As bond distances ranging from 3.38–3.59 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four BaAs7 pentagonal bipyramids, corners with two equivalent InAs4 tetrahedra, and edges with three BaAs7 pentagonal bipyramids. There are a spread of In–As bond distances ranging from 2.73–2.75 Å. In the second In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) In–As bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.74 Å) and one longer (2.75 Å) In–As bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) In–As bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.72 Å) and one longer (2.79 Å) In–As bond lengths. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of corner, edge, and face-sharing AsBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. In the second As3- site, As3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form a mixture of corner, edge, and face-sharing AsBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–68°. In the third As3- site, As3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form a mixture of corner and edge-sharing AsBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 25–55°. In the fourth As3- site, As3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of corner, edge, and face-sharing AsBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. In the fifth As3- site, As3- is bonded to two equivalent Ba2+ and four In+2.20+ atoms to form a mixture of corner and edge-sharing AsBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–68°.
DOI: 10.17188/1280486
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the orthorhombic Pbcn 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 distorted MgO6 octahedra that share corners with eight equivalent SiO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.50 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom.
DOI: 10.17188/1280487
title: Materials Data on CuAg3S2 by Materials Project

description: Ag3CuS2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–3.21 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.21 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.19 Å. S2- is bonded in a 1-coordinate geometry to seven Ag1+ and one Cu1+ atom.
DOI: 10.17188/1280488
title: Materials Data on UIr by Materials Project

description: UIr crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to three U and five Ir atoms. There are a spread of U–U bond distances ranging from 2.59–2.78 Å. There are a spread of U–Ir bond distances ranging from 2.65–3.00 Å. In the second U site, U is bonded in a 1-coordinate geometry to one U and seven Ir atoms. The U–U bond length is 2.64 Å. There are a spread of U–Ir bond distances ranging from 2.69–3.10 Å. In the third U site, U is bonded in a 5-coordinate geometry to three U and two Ir atoms. The U–U bond length is 2.47 Å. There are one shorter (2.93 Å) and one longer (2.95 Å) U–Ir bond lengths. In the fourth U site, U is bonded in a 3-coordinate geometry to two U and one Ir atom. The U–Ir bond length is 3.12 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 1-coordinate geometry to three U and seven Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.68–2.95 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to three U and seven Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.65–2.77 Å. In the third Ir site, Ir is bonded in a 11-coordinate geometry to four U and seven Ir atoms. There are one shorter (2.65 Å) and one longer (2.82 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded in a 1-coordinate geometry to five U and five Ir atoms.
DOI: 10.17188/1280489
title: Materials Data on CdCu2SiS4 by Materials Project

description: Cu2CdSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Si–S bond lengths are 2.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SCdCu2Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SCdCu2Si tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SCdCu2Si tetrahedra.
DOI: 10.17188/1280490
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I-4m2 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 two shorter (1.62 Å) and two 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. There are a spread of Si–O bond distances ranging from 1.62–1.64 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 1.61–1.63 Å. In the fifth 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 1.62–1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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 bent 150 degrees 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 bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1280491
title: Materials Data on Cs5Bi(MoO4)4 (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: 10.17188/1280492
title: Materials Data on TbP by Materials Project

description: TbP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing TbP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–P bond lengths are 2.85 Å. P3- is bonded to six equivalent Tb3+ atoms to form a mixture of edge and corner-sharing PTb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1280493
title: Materials Data on K2LiAlP2 by Materials Project

description: K2LiAlP2 is Matlockite-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded to five equivalent P3- atoms to form distorted KP5 trigonal bipyramids that share corners with six equivalent LiP4 tetrahedra, corners with six equivalent AlP4 tetrahedra, corners with four equivalent KP5 trigonal bipyramids, edges with two equivalent LiP4 tetrahedra, edges with two equivalent AlP4 tetrahedra, and edges with eight equivalent KP5 trigonal bipyramids. There are a spread of K–P bond distances ranging from 3.29–3.56 Å. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent AlP4 tetrahedra, corners with twelve equivalent KP5 trigonal bipyramids, edges with two equivalent LiP4 tetrahedra, edges with two equivalent AlP4 tetrahedra, and edges with four equivalent KP5 trigonal bipyramids. All Li–P bond lengths are 2.65 Å. Al3+ is bonded to four equivalent P3- atoms to form AlP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with twelve equivalent KP5 trigonal bipyramids, edges with two equivalent LiP4 tetrahedra, edges with two equivalent AlP4 tetrahedra, and edges with four equivalent KP5 trigonal bipyramids. All Al–P bond lengths are 2.44 Å. P3- is bonded in a 9-coordinate geometry to five equivalent K1+, two equivalent Li1+, and two equivalent Al3+ atoms.
DOI: 10.17188/1280494
title: Materials Data on Yb3Fe5O12 (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: 10.17188/1280496
title: Materials Data on Ti2Co(PO5)2 (SG:14) 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: 10.17188/1280499
title: Materials Data on ZnWO4 by Materials Project

description: ZnWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 pentagonal pyramids. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. Zn2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W6+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent W6+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1280500
title: Materials Data on Ca(FeO2)2 (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: 10.17188/1280501
title: Materials Data on Pr4MgCo by Materials Project

description: MgPr4Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Pr bond distances ranging from 3.45–3.67 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Pr, and three equivalent Co atoms. All Pr–Pr bond lengths are 3.62 Å. All Pr–Co bond lengths are 2.92 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg, ten Pr, and two equivalent Co atoms. There are four shorter (3.76 Å) and four longer (3.79 Å) Pr–Pr bond lengths. Both Pr–Co bond lengths are 3.62 Å. In the third Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Pr, and two equivalent Co atoms. Both Pr–Co bond lengths are 2.91 Å. Co is bonded in a 6-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1280502
title: Materials Data on Tb2MnNiO6 (SG:14) 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: 10.17188/1280503
title: Materials Data on Dy3Fe5O12 (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: 10.17188/1280504
title: Materials Data on LaMnO3 by Materials Project

description: LaMnO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share edges with three equivalent LaO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.26–2.66 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six equivalent LaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one Mn3+ atom.
DOI: 10.17188/1280505
title: Materials Data on FeBiO3 by Materials Project

description: BiFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.06 Å) and two longer (2.07 Å) Fe–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Bi3+ atoms.