cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685182
title: Materials Data on BaSrEu2 by Materials Project

description: BaSrEu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Ba–Eu bond lengths are 4.03 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Sr–Eu bond lengths are 4.03 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms.
DOI: 10.17188/1685183
title: Materials Data on CdGeAsP by Materials Project

description: CdGeAsP is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent As3- and two equivalent P3- atoms to form CdAs2P2 tetrahedra that share corners with four equivalent CdAs2P2 tetrahedra and corners with eight equivalent GeAs2P2 tetrahedra. Both Cd–As bond lengths are 2.65 Å. Both Cd–P bond lengths are 2.61 Å. Ge4+ is bonded to two equivalent As3- and two equivalent P3- atoms to form GeAs2P2 tetrahedra that share corners with four equivalent GeAs2P2 tetrahedra and corners with eight equivalent CdAs2P2 tetrahedra. Both Ge–As bond lengths are 2.47 Å. Both Ge–P bond lengths are 2.38 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form AsCd2Ge2 tetrahedra that share corners with four equivalent AsCd2Ge2 tetrahedra and corners with eight equivalent PCd2Ge2 tetrahedra. P3- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form PCd2Ge2 tetrahedra that share corners with four equivalent PCd2Ge2 tetrahedra and corners with eight equivalent AsCd2Ge2 tetrahedra.
DOI: 10.17188/1685184
title: Materials Data on BrO4 by Materials Project

description: BrO4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four hypobromous acid;hydrate molecules.
DOI: 10.17188/1685185
title: Materials Data on Ho2Si4Mo3 by Materials Project

description: Ho2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded to seven Si4- atoms to form distorted HoSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent HoSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent HoSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent HoSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ho–Si bond distances ranging from 2.81–3.04 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent HoSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent HoSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.66–2.70 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent HoSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent HoSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent HoSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.64 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1685186
title: Materials Data on Nd2CoSb4 by Materials Project

description: Nd2CoSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.31–3.45 Å. Co2+ is bonded to four equivalent Sb2- atoms to form corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.48 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 2-coordinate geometry to five equivalent Nd3+ and two equivalent Co2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.10 Å.
DOI: 10.17188/1685187
title: Materials Data on Li2AgGe by Materials Project

description: Li2AgGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ge atoms. All Li–Ag bond lengths are 2.71 Å. All Li–Ge bond lengths are 2.71 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1685188
title: Materials Data on LiTiNF6 by Materials Project

description: LiTiNF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.82–2.10 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.80 Å. In the second N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+, one Ti4+, and one N1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one N1+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom.
DOI: 10.17188/1685189
title: Materials Data on BaLa3 by Materials Project

description: BaLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded to twelve La atoms to form BaLa12 cuboctahedra that share corners with six equivalent BaLa12 cuboctahedra, corners with twelve LaBa4La8 cuboctahedra, edges with eighteen LaBa4La8 cuboctahedra, faces with eight equivalent BaLa12 cuboctahedra, and faces with twelve LaBa4La8 cuboctahedra. There are a spread of Ba–La bond distances ranging from 3.93–3.97 Å. There are five inequivalent La sites. In the first La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the second La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. All La–La bond lengths are 3.76 Å. In the third La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the fourth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are one shorter (3.72 Å) and one longer (4.22 Å) La–La bond lengths. In the fifth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra.
DOI: 10.17188/1685190
title: Materials Data on Li6TiCr3(PO4)6 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: 10.17188/1685193
title: Materials Data on C2SeNClO2 by Materials Project

description: CNCOSeOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four hydrogen cyanide molecules, and four SeOCl clusters. In each SeOCl cluster, Se2- is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.65 Å. The Se–Cl bond length is 2.24 Å. O2- is bonded in a single-bond geometry to one Se2- atom. Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1685194
title: Materials Data on Tb3Pr by Materials Project

description: Tb3Pr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with twelve equivalent TbTb8Pr4 cuboctahedra, edges with eight equivalent PrTb12 cuboctahedra, edges with sixteen TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with fourteen TbTb8Pr4 cuboctahedra. There are four shorter (3.60 Å) and four longer (3.61 Å) Tb–Tb bond lengths. All Tb–Pr bond lengths are 3.60 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with four equivalent TbTb8Pr4 cuboctahedra, corners with eight equivalent PrTb12 cuboctahedra, edges with twenty-four TbTb8Pr4 cuboctahedra, faces with six equivalent PrTb12 cuboctahedra, and faces with twelve TbTb8Pr4 cuboctahedra. All Tb–Pr bond lengths are 3.61 Å. Pr is bonded to twelve Tb atoms to form PrTb12 cuboctahedra that share corners with four equivalent PrTb12 cuboctahedra, corners with eight equivalent TbTb8Pr4 cuboctahedra, edges with eight equivalent PrTb12 cuboctahedra, edges with sixteen equivalent TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with fourteen TbTb8Pr4 cuboctahedra.
DOI: 10.17188/1685195
title: Materials Data on Bi8Te7 by Materials Project

description: Bi4Te3(BiTe)4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction and four BiTe sheets oriented in the (0, 0, 1) direction. In each Bi4Te3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.74 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.71 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In each BiTe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form edge-sharing TeBi6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+1.75+ atoms.
DOI: 10.17188/1685197
title: Materials Data on ZrTiNb by Materials Project

description: TiNbZr crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to four equivalent Zr, two equivalent Ti, and two equivalent Nb atoms. All Zr–Zr bond lengths are 2.91 Å. Both Zr–Ti bond lengths are 3.09 Å. Both Zr–Nb bond lengths are 3.06 Å. Ti is bonded in a 8-coordinate geometry to two equivalent Zr, four equivalent Ti, and two equivalent Nb atoms. All Ti–Ti bond lengths are 2.91 Å. Both Ti–Nb bond lengths are 2.76 Å. Nb is bonded in a 12-coordinate geometry to two equivalent Zr and two equivalent Ti atoms.
DOI: 10.17188/1685198
title: Materials Data on Tm6Co2Sn by Materials Project

description: Tm6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.67 Å) and one longer (3.10 Å) Tm–Co bond lengths. There are one shorter (3.06 Å) and one longer (3.29 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.90 Å) and one longer (3.09 Å) Tm–Co bond lengths. There are one shorter (3.17 Å) and one longer (3.59 Å) Tm–Sn bond lengths. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.70 Å) and two longer (2.85 Å) Tm–Co bond lengths. The Tm–Sn bond length is 3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Tm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.25 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Tm atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Tm atoms.
DOI: 10.17188/1685199
title: Materials Data on FeOF 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: 10.5281/zenodo.4478919
title: data set prueba

description: ejemplo de prueba
DOI: 10.17188/1685200
title: Materials Data on Sr2MnSbO6 by Materials Project

description: Sr2MnSbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.77 Å) Sr–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are four shorter (1.96 Å) and two longer (2.27 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are two shorter (1.98 Å) and four longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Mn3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OSr4MnSb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mn3+, and one Sb5+ atom.
DOI: 10.17188/1685201
title: Materials Data on LiVF4 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: 10.17188/1685202
title: Materials Data on Mn2O3F 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: 10.17188/1685203
title: Materials Data on La(ZnP)3 by Materials Project

description: La(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to six equivalent P3- atoms to form LaP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent LaP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All La–P bond lengths are 2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent LaP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent LaP6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.43 Å) and three longer (2.50 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent La3+ and three equivalent Zn2+ atoms to form distorted PLa3Zn3 octahedra that share corners with three equivalent PLa3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PLa3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PLa3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1685205
title: Materials Data on HfSnIr by Materials Project

description: HfIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (2.92 Å) Hf–Ir bond lengths. There are two shorter (3.10 Å) and four longer (3.17 Å) Hf–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.70 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.73 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Ir atoms.