cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758509
title: Materials Data on Ta3Ru2 by Materials Project

description: Ta3Ru2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to four equivalent Ta and four equivalent Ru atoms. All Ta–Ta bond lengths are 2.81 Å. All Ta–Ru bond lengths are 2.82 Å. In the second Ta site, Ta is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.74 Å) and four longer (2.75 Å) Ta–Ru bond lengths. In the third Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.77 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to twelve Ta and two equivalent Ru atoms. All Ta–Ta bond lengths are 3.22 Å. Both Ta–Ru bond lengths are 3.31 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to nine Ta atoms. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Ta atoms.
DOI: 10.17188/1758510
title: Materials Data on Li3Mo3(PO4)4 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: 10.17188/1758511
title: Materials Data on Li3NiPCO7 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: 10.17188/1758512
title: Materials Data on HfMgCu2 by Materials Project

description: MgHfCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgHfCu2 ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.60 Å. Hf is bonded in a linear geometry to two equivalent Cu atoms. Both Hf–Cu bond lengths are 2.57 Å. Cu is bonded in a linear geometry to one Mg and one Hf atom.
DOI: 10.17188/1758513
title: Materials Data on VZn2SbO6 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: 10.17188/1758514
title: Materials Data on ZnCoO2 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: 10.17188/1758515
title: Materials Data on Li3MnCo3O8 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: 10.17188/1758516
title: Materials Data on Sr7CN6 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: 10.17188/1758517
title: Materials Data on Tb2Fe17 by Materials Project

description: Tb2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.99–3.29 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with six equivalent FeTb3Fe9 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.
DOI: 10.17188/1758518
title: Materials Data on IrRh by Materials Project

description: IrRh is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six equivalent Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with twelve IrIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, edges with twelve equivalent RhIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with twelve equivalent RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with five equivalent RhIr6Rh10 cuboctahedra, corners with twelve IrIr6Rh6 cuboctahedra, edges with ten RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with fifteen RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with five equivalent RhIr6Rh10 cuboctahedra, corners with twelve IrIr6Rh6 cuboctahedra, edges with ten RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with fifteen RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six Ir and six equivalent Rh atoms to form RhIr6Rh6 cuboctahedra that share corners with twelve RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, edges with twelve RhIr6Rh6 cuboctahedra, faces with six equivalent RhIr6Rh6 cuboctahedra, and faces with twelve IrIr6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.73 Å. In the second Rh site, Rh is bonded to six Ir and ten equivalent Rh atoms to form RhIr6Rh10 cuboctahedra that share corners with ten IrIr6Rh6 cuboctahedra, corners with twelve RhIr6Rh6 cuboctahedra, edges with eight IrIr6Rh6 cuboctahedra, edges with sixteen RhIr6Rh6 cuboctahedra, faces with sixteen equivalent RhIr6Rh10 cuboctahedra, and faces with eighteen IrIr6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.73–5.46 Å.
DOI: 10.17188/1758519
title: Materials Data on Sr2La2Cr3MoO12 by Materials Project

description: Sr2La2MoCr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.16 Å. La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.60 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mo–O bond length. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. All Cr–O bond lengths are 2.01 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Cr+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one La3+, one Mo6+, and one Cr+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and two Cr+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mo6+, and one Cr+2.67+ atom.
DOI: 10.17188/1758520
title: Materials Data on CoP2O7 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: 10.17188/1758521
title: Materials Data on Sm2CdSb4 by Materials Project

description: Sm2CdSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.23 Å) and four longer (3.32 Å) Sm–Sb bond lengths. Cd2+ is bonded to four equivalent Sb2- atoms to form corner-sharing CdSb4 tetrahedra. All Cd–Sb bond lengths are 2.89 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to four equivalent Sm3+ and two equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SbSm4Cd2 pentagonal pyramids. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.08 Å.
DOI: 10.17188/1758522
title: Materials Data on Tb4Co3 by Materials Project

description: Tb4Co3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.02 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tb–Co bond distances ranging from 2.79–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Co atoms. All Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. In the third Co site, Co is bonded in a 6-coordinate geometry to six equivalent Tb atoms.
DOI: 10.17188/1758523
title: Materials Data on Na6V2P(CO4)4 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: 10.17188/1758524
title: Materials Data on Rb3ErCl6 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: 10.17188/1758525
title: Materials Data on P4Ru by Materials Project

description: RuP4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with four equivalent RuP6 octahedra and corners with fourteen PP2Ru2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Ru4+ and two equivalent P1- atoms to form PP2Ru2 tetrahedra that share corners with two equivalent RuP6 octahedra and corners with fourteen PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five equivalent RuP6 octahedra and corners with nine PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–80°. The P–P bond length is 2.32 Å.
DOI: 10.17188/1758526
title: Materials Data on Tb11(In3Si2)2 by Materials Project

description: Tb11Si4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent In and three Si atoms to form a mixture of distorted corner, edge, and face-sharing TbIn4Si3 pentagonal bipyramids. There are two shorter (3.37 Å) and two longer (3.45 Å) Tb–In bond lengths. There are a spread of Tb–Si bond distances ranging from 3.08–3.20 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.11 Å) and two longer (3.36 Å) Tb–In bond lengths. There are two shorter (2.99 Å) and one longer (3.00 Å) Tb–Si bond lengths. In the third Tb site, Tb is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.33 Å) and two longer (3.48 Å) Tb–In bond lengths. There are two shorter (2.83 Å) and two longer (3.33 Å) Tb–Si bond lengths. In the fourth Tb site, Tb is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.36 Å) and four longer (3.46 Å) Tb–In bond lengths. The Tb–Si bond length is 3.50 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb and two In atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Tb and four In atoms. Both In–In bond lengths are 2.99 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Tb atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Tb atoms.
DOI: 10.17188/1758527
title: Materials Data on U2Mo2C3 by Materials Project

description: U2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U4+ is bonded in a pentagonal planar geometry to five C4- atoms. There are three shorter (2.43 Å) and two longer (2.46 Å) U–C bond lengths. Mo2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.11–2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U4+ and two equivalent Mo2+ atoms to form CU4Mo2 octahedra that share corners with twelve equivalent CU3Mo3 octahedra, edges with two equivalent CU4Mo2 octahedra, and faces with two equivalent CU3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. In the second C4- site, C4- is bonded to three equivalent U4+ and three equivalent Mo2+ atoms to form CU3Mo3 octahedra that share corners with six equivalent CU4Mo2 octahedra, edges with six equivalent CU3Mo3 octahedra, and a faceface with one CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 40–59°.
DOI: 10.17188/1758528
title: Materials Data on Sr2VO4 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: 10.17188/1758529
title: Materials Data on Na3Li3Fe2F12 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: 10.17188/1758531
title: Materials Data on V2CN by Materials Project

description: V2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–C bond lengths are 2.03 Å. All V–N bond lengths are 2.12 Å. C4- is bonded to six equivalent V+3.50+ atoms to form CV6 octahedra that share corners with six equivalent NV6 octahedra, edges with six equivalent CV6 octahedra, and edges with six equivalent NV6 octahedra. The corner-sharing octahedral tilt angles are 4°. N3- is bonded to six equivalent V+3.50+ atoms to form NV6 octahedra that share corners with six equivalent CV6 octahedra, edges with six equivalent CV6 octahedra, and edges with six equivalent NV6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1758532
title: Materials Data on Sm3Co4Sn13 by Materials Project

description: Sm3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Sm–Co bond lengths are 3.39 Å. There are four shorter (3.33 Å) and eight longer (3.41 Å) Sm–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Co–Sn bond lengths are 2.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Sm, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.28 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1758533
title: Materials Data on LaNi2GeP by Materials Project

description: LaNi2GeP crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight equivalent Ni, four equivalent Ge, and four equivalent P atoms. There are four shorter (3.15 Å) and four longer (3.28 Å) La–Ni bond lengths. All La–Ge bond lengths are 3.18 Å. All La–P bond lengths are 3.18 Å. Ni is bonded in a 4-coordinate geometry to four equivalent La, two equivalent Ge, and two equivalent P atoms. Both Ni–Ge bond lengths are 2.40 Å. Both Ni–P bond lengths are 2.31 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The Ge–P bond length is 2.62 Å. P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom.
DOI: 10.17188/1758534
title: Materials Data on Mg6BC by Materials Project

description: Mg6BC crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6BC sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to one B and one C atom. The Mg–B bond length is 2.48 Å. The Mg–C bond length is 2.21 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.46 Å. In the fourth Mg site, Mg is bonded in a bent 120 degrees geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.15 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. C is bonded in a 4-coordinate geometry to four Mg atoms.
DOI: 10.17188/1758535
title: Materials Data on V2C by Materials Project

description: V2C crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two V2C sheets oriented in the (0, 0, 1) direction. V2+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. All V–C bond lengths are 2.02 Å. C4- is bonded to six equivalent V2+ atoms to form edge-sharing CV6 octahedra.
DOI: 10.17188/1758538
title: Materials Data on SbPd6S by Materials Project

description: Pd6SbS crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sb, and three equivalent S atoms. There are one shorter (2.70 Å) and three longer (2.83 Å) Pd–Pd bond lengths. The Pd–Sb bond length is 2.82 Å. All Pd–S bond lengths are 2.74 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Pd, three equivalent Sb, and one S atom. There are three shorter (2.70 Å) and one longer (2.77 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.82 Å. The Pd–S bond length is 2.58 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Sb atoms. All Pd–Sb bond lengths are 3.14 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. S is bonded in a body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1758540
title: Materials Data on Ti2ZnIr by Materials Project

description: Ti2IrZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2IrZn ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Ir and one Zn atom. The Ti–Ir bond length is 2.20 Å. The Ti–Zn bond length is 2.84 Å. Ir is bonded in a linear geometry to two equivalent Ti atoms. Zn is bonded in a linear geometry to two equivalent Ti atoms.