cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745221
title: Materials Data on ZnSnAs2 by Materials Project

description: ZnSnAs2 is beta beryllia-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent SnAs4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.61 Å) Zn–As bond lengths. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent SnAs4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.70 Å) Sn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing AsZn3Sn tetrahedra. In the second As3- site, As3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form corner-sharing AsZnSn3 tetrahedra.
DOI: 10.17188/1745222
title: Materials Data on Sc3As2 by Materials Project

description: Sc3As2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are five inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to five As3- atoms to form ScAs5 square pyramids that share corners with four equivalent ScAs6 octahedra, corners with four equivalent ScAs5 square pyramids, corners with four equivalent ScAs5 trigonal bipyramids, an edgeedge with one ScAs6 octahedra, edges with four equivalent ScAs5 square pyramids, edges with two equivalent ScAs5 trigonal bipyramids, and a faceface with one ScAs6 octahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Sc–As bond distances ranging from 2.65–2.87 Å. In the second Sc2+ site, Sc2+ is bonded to five As3- atoms to form distorted ScAs5 trigonal bipyramids that share corners with two equivalent ScAs6 octahedra, corners with four equivalent ScAs5 square pyramids, corners with four equivalent ScAs5 trigonal bipyramids, edges with two equivalent ScAs6 octahedra, edges with two equivalent ScAs5 square pyramids, and edges with four equivalent ScAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sc–As bond distances ranging from 2.73–2.82 Å. In the third Sc2+ site, Sc2+ is bonded to six As3- atoms to form ScAs6 octahedra that share corners with eight equivalent ScAs5 square pyramids, corners with four equivalent ScAs5 trigonal bipyramids, edges with two equivalent ScAs6 octahedra, edges with two equivalent ScAs5 square pyramids, edges with four equivalent ScAs5 trigonal bipyramids, and faces with two equivalent ScAs5 square pyramids. There are two shorter (2.77 Å) and four longer (3.04 Å) Sc–As bond lengths. In the fourth Sc2+ site, Sc2+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Sc–As bond lengths are 2.69 Å. In the fifth Sc2+ site, Sc2+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Sc–As bond lengths are 2.92 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to seven Sc2+ atoms to form a mixture of distorted edge, corner, and face-sharing AsSc7 pentagonal bipyramids. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Sc2+ atoms.
DOI: 10.17188/1745223
title: Materials Data on Sr13Hg58 by Materials Project

description: Sr13Hg58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.94 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.44–4.00 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.53–3.75 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to sixteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.50–3.78 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.17 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to four Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.94–3.30 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.13 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. There are four shorter (3.15 Å) and two longer (3.18 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.85–3.26 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and four Hg atoms. Both Hg–Hg bond lengths are 3.05 Å. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Sr and four Hg atoms. In the ninth Hg site, Hg is bonded in a 7-coordinate geometry to three Sr and four Hg atoms. The Hg–Hg bond length is 3.06 Å. In the tenth Hg site, Hg is bonded in a 11-coordinate geometry to five Sr and six equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Hg atoms. In the twelfth Hg site, Hg is bonded to three equivalent Sr and nine Hg atoms to form face-sharing HgSr3Hg9 cuboctahedra.
DOI: 10.17188/1745224
title: Materials Data on Li4Mn2(PO4)3 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: 10.17188/1745225
title: Materials Data on Fe2O3 by Materials Project

description: Fe2O3 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (1.99 Å) and two longer (2.14 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids.
DOI: 10.17188/1745226
title: Materials Data on Pr2Si3 by Materials Project

description: Pr2Si3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Pr–Si bond distances ranging from 3.06–3.25 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Pr–Si bond distances ranging from 3.10–3.23 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Pr and one Si atom. The Si–Si bond length is 2.35 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Pr and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Pr and three Si atoms.
DOI: 10.17188/1745227
title: Materials Data on LiNi4(PO4)3 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: 10.17188/1745228
title: Materials Data on VReO4 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: 10.17188/1745229
title: Materials Data on MgScMnS4 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: 10.17188/1745230
title: Materials Data on FeCuPt2 by Materials Project

description: FePt2Cu crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Fe–Pt bond lengths are 2.60 Å. Pt2- is bonded to four equivalent Fe3+, four equivalent Pt2-, and four equivalent Cu1+ atoms to form a mixture of distorted face, edge, and corner-sharing PtFe4Cu4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å. All Pt–Cu bond lengths are 2.71 Å. Cu1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1745231
title: Materials Data on Pr2Os3 by Materials Project

description: Pr2Os3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Os2- atoms. There are a spread of Pr–Os bond distances ranging from 2.90–3.73 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 8-coordinate geometry to eight equivalent Pr3+ atoms. In the second Os2- site, Os2- is bonded in a 7-coordinate geometry to four equivalent Pr3+ and three equivalent Os2- atoms. There are one shorter (2.30 Å) and two longer (2.47 Å) Os–Os bond lengths.
DOI: 10.17188/1745232
title: Materials Data on BaMg6Nb by Materials Project

description: BaMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Nb2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.53 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Nb atoms to form MgBa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8Nb2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.28–3.32 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.06 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8Nb2 cuboctahedra.
DOI: 10.17188/1745233
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.44–2.66 Å. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Ca–O bond lengths are 2.55 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Si–O bond lengths are 1.81 Å. O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1745234
title: Materials Data on LiTaN2 by Materials Project

description: LiTaN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.56 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.55 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ta–N bond distances ranging from 2.06–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–N bond distances ranging from 2.03–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°.
DOI: 10.17188/1745235
title: Materials Data on Ta2RuW by Materials Project

description: Ta2WRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Ru atoms. All Ta–W bond lengths are 2.78 Å. All Ta–Ru bond lengths are 2.78 Å. W is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1745236
title: Materials Data on CaNbO2 by Materials Project

description: CaNbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form edge-sharing CaO6 octahedra. There are four shorter (2.36 Å) and two longer (2.38 Å) Ca–O bond lengths. Nb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.14 Å) and two longer (2.16 Å) Nb–O bond lengths. O2- is bonded to three equivalent Ca2+ and two equivalent Nb2+ atoms to form a mixture of distorted corner and edge-sharing OCa3Nb2 trigonal bipyramids.
DOI: 10.17188/1745237
title: Materials Data on KGd(NbCl3)6 by Materials Project

description: KGd(NbCl3)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent GdCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.51–3.63 Å. Gd3+ is bonded to six Cl1- atoms to form GdCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.68 Å) and three longer (2.74 Å) Gd–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one GdCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one GdCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Nb+2.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1745238
title: Materials Data on Gd2V2O7 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: 10.17188/1745239
title: Materials Data on LiCrPO5 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: 10.17188/1745240
title: Materials Data on LaAl2BOs2 by Materials Project

description: LaOs2Al2B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded in a distorted linear geometry to two equivalent B atoms. Both La–B bond lengths are 2.83 Å. Os is bonded to four equivalent Al and two equivalent B atoms to form a mixture of corner, edge, and face-sharing OsAl4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Os–Al bond lengths are 2.58 Å. Both Os–B bond lengths are 2.12 Å. Al is bonded in a 4-coordinate geometry to four equivalent Os atoms. B is bonded to two equivalent La and four equivalent Os atoms to form corner-sharing BLa2Os4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1745241
title: Materials Data on SnO2 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: 10.17188/1745242
title: Materials Data on Li4Fe2Cu3Sb3O16 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