cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675423
title: Materials Data on Yb3(P3Pd10)2 by Materials Project

description: Yb3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to sixteen Pd atoms to form distorted YbPd16 tetrahedra that share edges with six equivalent YbPd16 tetrahedra and faces with four equivalent YbP6Pd12 cuboctahedra. There are four shorter (2.86 Å) and twelve longer (3.34 Å) Yb–Pd bond lengths. In the second Yb site, Yb is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing YbP6Pd12 cuboctahedra. All Yb–Pd bond lengths are 2.99 Å. All Yb–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Yb, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.04 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Yb, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (2.99 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.39 Å. P is bonded in a 9-coordinate geometry to one Yb and eight Pd atoms.
DOI: 10.17188/1675424
title: Materials Data on Cs3HoCl6 by Materials Project

description: Cs3HoCl6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.81 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–4.04 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ho–Cl bond distances ranging from 2.63–2.66 Å. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are five shorter (2.65 Å) and one longer (2.66 Å) Ho–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and one Ho3+ atom to form distorted face-sharing ClCs4Ho square pyramids. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ho3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ho3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ho3+ atom.
DOI: 10.17188/1675425
title: Materials Data on BePdO3 by Materials Project

description: BePdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent PdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.75 Å. Pd4+ is bonded to twelve equivalent O2- atoms to form PdO12 cuboctahedra that share corners with twelve equivalent PdO12 cuboctahedra, faces with six equivalent PdO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Pd–O bond lengths are 2.47 Å. O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Pd4+ atoms.
DOI: 10.17188/1675427
title: Materials Data on K3Nb6VO19 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: 10.17188/1675428
title: Materials Data on Lu3Ru2 by Materials Project

description: Lu3Ru2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Lu–Ru bond distances ranging from 2.88–3.05 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to six equivalent Lu and two equivalent Ru atoms. Both Ru–Ru bond lengths are 2.32 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine equivalent Lu atoms.
DOI: 10.17188/1675429
title: Materials Data on CeTm3 by Materials Project

description: Tm3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Ce atoms to form TmCe4Tm8 cuboctahedra that share corners with twelve equivalent TmCe4Tm8 cuboctahedra, edges with eight equivalent CeTm12 cuboctahedra, edges with sixteen TmCe4Tm8 cuboctahedra, faces with four equivalent CeTm12 cuboctahedra, and faces with fourteen TmCe4Tm8 cuboctahedra. There are four shorter (3.48 Å) and four longer (3.49 Å) Tm–Tm bond lengths. All Tm–Ce bond lengths are 3.48 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Ce atoms to form TmCe4Tm8 cuboctahedra that share corners with four equivalent TmCe4Tm8 cuboctahedra, corners with eight equivalent CeTm12 cuboctahedra, edges with twenty-four TmCe4Tm8 cuboctahedra, faces with six equivalent CeTm12 cuboctahedra, and faces with twelve TmCe4Tm8 cuboctahedra. All Tm–Ce bond lengths are 3.49 Å. Ce is bonded to twelve Tm atoms to form CeTm12 cuboctahedra that share corners with four equivalent CeTm12 cuboctahedra, corners with eight equivalent TmCe4Tm8 cuboctahedra, edges with eight equivalent CeTm12 cuboctahedra, edges with sixteen equivalent TmCe4Tm8 cuboctahedra, faces with four equivalent CeTm12 cuboctahedra, and faces with fourteen TmCe4Tm8 cuboctahedra.
DOI: 10.17188/1675430
title: Materials Data on Mn2Zn(CuO4)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: 10.17188/1675431
title: Materials Data on Li2V2(PO4)3 by Materials Project

description: Li2V2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Li2V2(PO4)3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.45–2.64 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 2.22–2.57 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.40–1.84 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.68 Å. In the second P5+ site, P5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.23–1.98 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.32–2.30 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V+3.50+, one P5+, and two O2- atoms. There is one shorter (1.52 Å) and one longer (1.63 Å) O–O bond length. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the fifth O2- site, O2- is bonded in a 8-coordinate geometry to one Li1+, one V+3.50+, one P5+, and two O2- atoms. There is one shorter (1.68 Å) and one longer (1.81 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one V+3.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.50+, one P5+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one V+3.50+ and one P5+ atom.
DOI: 10.17188/1675432
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 11-coordinate geometry to eleven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 11-coordinate geometry to eleven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to six Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.50 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to six Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.64 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+1.33- atoms.
DOI: 10.17188/1675433
title: Materials Data on Li2CrFeO4 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: 10.17188/1675434
title: Materials Data on Li4CrTe2WO12 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: 10.17188/1675435
title: Materials Data on Ba3In2WO9 by Materials Project

description: Ba3WIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.10 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–O bond distances ranging from 2.10–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.29 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.16 Å) and two longer (2.19 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the fourth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one In3+ atom.
DOI: 10.17188/1675436
title: Materials Data on Mn2NiSb2Pt by Materials Project

description: Mn2PtNiSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to three equivalent Pt2- and four Sb2- atoms. All Mn–Pt bond lengths are 3.06 Å. There are one shorter (2.60 Å) and three longer (2.62 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to three equivalent Pt2- and four Sb2- atoms. All Mn–Pt bond lengths are 3.05 Å. There are three shorter (2.69 Å) and one longer (2.72 Å) Mn–Sb bond lengths. Pt2- is bonded in a 10-coordinate geometry to six Mn2+ and four Sb2- atoms. There are three shorter (2.69 Å) and one longer (2.71 Å) Pt–Sb bond lengths. Ni2+ is bonded to four Sb2- atoms to form corner-sharing NiSb4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.63 Å) Ni–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a body-centered cubic geometry to four Mn2+, one Pt2-, and three equivalent Ni2+ atoms. In the second Sb2- site, Sb2- is bonded in a body-centered cubic geometry to four Mn2+, three equivalent Pt2-, and one Ni2+ atom.
DOI: 10.17188/1675437
title: Materials Data on Sb(WBr4)2 by Materials Project

description: W2Br5SbBr3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight antimony tribromide molecules and one W2Br5 sheet oriented in the (1, 0, 0) direction. In the W2Br5 sheet, there are four inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.52–2.72 Å. In the second W+5.50+ site, W+5.50+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.76 Å. In the third W+5.50+ site, W+5.50+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.74 Å. In the fourth W+5.50+ site, W+5.50+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.90 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+5.50+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two W+5.50+ atoms. In the third Br1- site, Br1- is bonded in a 11-coordinate geometry to two W+5.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+5.50+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent W+5.50+ atoms. In the sixth Br1- site, Br1- is bonded in a 11-coordinate geometry to two W+5.50+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+5.50+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+5.50+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one W+5.50+ atom. In the tenth Br1- site, Br1- is bonded in a 11-coordinate geometry to two W+5.50+ atoms.
DOI: 10.17188/1675439
title: Materials Data on KMoPO7 by Materials Project

description: KMoPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.18 Å. Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mo atom. In the fifth O site, O is bonded in a distorted water-like geometry to one K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one P atom.
DOI: 10.17188/1675440
title: Materials Data on VGa2FeCo4 by Materials Project

description: VFeCo4Ga2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight Co atoms. There are two shorter (2.47 Å) and six longer (2.48 Å) V–Co bond lengths. Fe is bonded in a body-centered cubic geometry to eight Co atoms. There are six shorter (2.49 Å) and two longer (2.50 Å) Fe–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to one V, three equivalent Fe, and four equivalent Ga atoms. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent V, one Fe, and four equivalent Ga atoms. The Co–Fe bond length is 2.50 Å. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent V, one Fe, and four equivalent Ga atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a body-centered cubic geometry to one V, three equivalent Fe, and four equivalent Ga atoms. All Co–Fe bond lengths are 2.49 Å. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent V, one Fe, and four equivalent Ga atoms. All Co–V bond lengths are 2.48 Å. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a body-centered cubic geometry to one V, three equivalent Fe, and four equivalent Ga atoms. The Co–V bond length is 2.47 Å. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ga bond lengths. Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms.
DOI: 10.17188/1675441
title: Materials Data on FePO4 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