cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738035
title: Materials Data on BaEu3 by Materials Project

description: BaEu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Eu atoms to form BaEu12 cuboctahedra that share corners with twelve equivalent BaEu12 cuboctahedra, edges with twenty-four equivalent EuBa4Eu8 cuboctahedra, faces with six equivalent BaEu12 cuboctahedra, and faces with twelve equivalent EuBa4Eu8 cuboctahedra. All Ba–Eu bond lengths are 4.19 Å. Eu is bonded to four equivalent Ba and eight equivalent Eu atoms to form EuBa4Eu8 cuboctahedra that share corners with twelve equivalent EuBa4Eu8 cuboctahedra, edges with eight equivalent BaEu12 cuboctahedra, edges with sixteen equivalent EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with fourteen equivalent EuBa4Eu8 cuboctahedra. All Eu–Eu bond lengths are 4.19 Å.
DOI: 10.17188/1738036
title: Materials Data on O2 by Materials Project

description: O2 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. O is bonded to four equivalent O atoms to form corner-sharing OO4 tetrahedra. All O–O bond lengths are 1.86 Å.
DOI: 10.17188/1738037
title: Materials Data on Zr5Ga4 by Materials Project

description: Ga4Zr5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Ga atoms. Both Zr–Zr bond lengths are 2.88 Å. All Zr–Ga bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Zr atoms to form distorted face-sharing GaZr6 octahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1738040
title: Materials Data on Na2Ti3Mn(Si2O11)2 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: 10.17188/1738042
title: Materials Data on Co3H by Materials Project

description: Co3H is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Co and four equivalent H atoms. All Co–Co bond lengths are 2.31 Å. All Co–H bond lengths are 2.31 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Co atoms. H is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1738043
title: Materials Data on CeEuAg2 by Materials Project

description: EuCeAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Eu–Ag bond lengths are 3.44 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ce–Ag bond lengths are 3.44 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Ce atoms.
DOI: 10.17188/1738044
title: Materials Data on BaEuO3 by Materials Project

description: BaEuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent EuO6 octahedra. All Ba–O bond lengths are 3.14 Å. Eu is bonded to six equivalent O atoms to form EuO6 octahedra that share corners with six equivalent EuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–O bond lengths are 2.22 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Eu atoms.
DOI: 10.17188/1738045
title: Materials Data on YZnHg2 by Materials Project

description: YHg2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YHg2Zn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Hg atoms. Both Y–Hg bond lengths are 3.08 Å. Hg is bonded in a linear geometry to one Y and one Zn atom. The Hg–Zn bond length is 2.76 Å. Zn is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1738046
title: Materials Data on CoSb(CO)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: 10.17188/1738047
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is two shorter (1.94 Å) and four longer (1.97 Å) Mn–O bond length. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.04 Å) and two longer (2.09 Å) Co–O bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (1.98 Å) and four longer (2.08 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two Co+3.33+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1738048
title: Materials Data on Li7Mn5O12 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: 10.17188/1738049
title: Materials Data on Ho2(MoO4)3 by Materials Project

description: Ho2Mo3O12 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.43 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom.
DOI: 10.17188/1738050
title: Materials Data on Ni(C4N3)2 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: 10.17188/1738051
title: Materials Data on Be4InCu by Materials Project

description: Be4CuIn is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to six equivalent Be, three equivalent Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing BeBe6In3Cu3 cuboctahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Be–Be bond lengths. All Be–Cu bond lengths are 2.64 Å. All Be–In bond lengths are 2.65 Å. Cu is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent In atoms. All Cu–In bond lengths are 2.76 Å. In is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Cu atoms.
DOI: 10.17188/1738054
title: Materials Data on Mn2B4Mo by Materials Project

description: MoMn2B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are eight shorter (2.35 Å) and four longer (2.45 Å) Mo–B bond lengths. Mn2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.13–2.22 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five equivalent Mn2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.80 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Mn2+, and three B+1.50- atoms. The B–B bond length is 1.86 Å.
DOI: 10.17188/1738055
title: Materials Data on TiO 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: 10.17188/1738056
title: Materials Data on Mg3Si4 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: 10.17188/1738058
title: Materials Data on ZnFeP2O7 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: 10.17188/1738059
title: Materials Data on LiPtO2 by Materials Project

description: LiPtO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PtO6 octahedra, edges with six LiO6 octahedra, and edges with six PtO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.12–2.35 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PtO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six PtO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.20 Å) and four longer (2.34 Å) Li–O bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PtO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Pt–O bond distances ranging from 2.08–2.18 Å. In the second Pt site, Pt is bonded to six O atoms to form distorted PtO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.26 Å) and two longer (2.33 Å) Pt–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three Li and three Pt atoms to form a mixture of edge and corner-sharing OLi3Pt3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to three Li and three Pt atoms to form a mixture of edge and corner-sharing OLi3Pt3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1738060
title: Materials Data on Ba2V2O5 by Materials Project

description: Ba2V2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent VO5 square pyramids. There are four shorter (2.85 Å) and eight longer (3.05 Å) Ba–O bond lengths. V3+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five equivalent VO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.01 Å) and four longer (2.04 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738061
title: Materials Data on K5Ta(TlAs2)2 by Materials Project

description: K5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Tl1+ and three As3- atoms. The K–Tl bond length is 3.48 Å. There are one shorter (3.64 Å) and two longer (3.76 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.57 Å) and one longer (3.66 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.42–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.64 Å) and one longer (3.73 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.30–3.70 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.53 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five K1+ and two As3- atoms. There are one shorter (2.79 Å) and one longer (2.96 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.87 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six K1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one Tl1+ atom.
DOI: 10.17188/1738062
title: Materials Data on Li5Fe(P2O7)2 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: 10.17188/1738063
title: Materials Data on Sr3Sm by Materials Project

description: Sr3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Sm atoms to form distorted SrSr8Sm4 cuboctahedra that share corners with four equivalent SmSr12 cuboctahedra, corners with fourteen equivalent SrSr8Sm4 cuboctahedra, edges with six equivalent SmSr12 cuboctahedra, edges with twelve equivalent SrSr8Sm4 cuboctahedra, faces with four equivalent SmSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Sm4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.96–4.22 Å. There are two shorter (3.99 Å) and two longer (4.09 Å) Sr–Sm bond lengths. Sm is bonded to twelve equivalent Sr atoms to form SmSr12 cuboctahedra that share corners with six equivalent SmSr12 cuboctahedra, corners with twelve equivalent SrSr8Sm4 cuboctahedra, edges with eighteen equivalent SrSr8Sm4 cuboctahedra, faces with eight equivalent SmSr12 cuboctahedra, and faces with twelve equivalent SrSr8Sm4 cuboctahedra.
DOI: 10.17188/1738064
title: Materials Data on Er6Mn23 by Materials Project

description: Er6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Er–Mn bond distances ranging from 2.92–3.04 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Er and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.45–2.58 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.52 Å. In the third Mn site, Mn is bonded to four equivalent Er and eight Mn atoms to form a mixture of face and corner-sharing MnEr4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Er and ten Mn atoms. All Mn–Mn bond lengths are 2.91 Å.
DOI: 10.17188/1738065
title: Materials Data on Fe3Co3B2 by Materials Project

description: Fe3Co3B2 is Cementite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.06–2.28 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.55 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.55 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Co–B bond distances ranging from 2.04–2.30 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Co–B bond distances ranging from 2.04–2.29 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Co–B bond distances ranging from 2.04–2.29 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to five Fe and four Co atoms. In the second B site, B is bonded in a 9-coordinate geometry to four Fe and five Co atoms.
DOI: 10.17188/1738066
title: Materials Data on K2ScCuCl6 by Materials Project

description: K2ScCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.56 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Cu1+ atom.