cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750863
title: Materials Data on Mo2N2O7 by Materials Project

description: (MoO3)4N2(NO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitroxyl molecules, and one MoO3 cluster. In the MoO3 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1750864
title: Materials Data on Rb4U3(AsO8)2 by Materials Project

description: Rb4U3(AsO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.79 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.68 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.85–2.45 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two U6+, and one As5+ atom.
DOI: 10.17188/1750865
title: Materials Data on ZrMn3 by Materials Project

description: ZrMn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and fifteen Mn atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.73–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.02 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.92 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr and thirteen Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr and nine Mn atoms to form distorted MnZr3Mn9 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr3Mn9 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are six shorter (2.42 Å) and three longer (2.87 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn9 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.54 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr and eight Mn atoms to form MnZr4Mn8 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.80 Å. In the fourth Mn site, Mn is bonded to five Zr and seven Mn atoms to form distorted MnZr5Mn7 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.85 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms.
DOI: 10.17188/1750866
title: Materials Data on Mn6O7F5 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: 10.17188/1750867
title: Materials Data on LiTi2Os by Materials Project

description: LiTi2Os crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiTi2Os ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ti atoms. Both Li–Ti bond lengths are 3.08 Å. Ti is bonded in a linear geometry to one Li and one Os atom. The Ti–Os bond length is 2.17 Å. Os is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1750868
title: Materials Data on Li2GaSi by Materials Project

description: LiLiGaSi is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one LiGaSi framework. In the LiGaSi framework, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent GaSi4 tetrahedra, corners with twelve equivalent LiSi4 tetrahedra, and edges with six equivalent GaSi4 tetrahedra. All Li–Si bond lengths are 2.73 Å. Ga2+ is bonded to four equivalent Si4- atoms to form GaSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra, corners with twelve equivalent GaSi4 tetrahedra, and edges with six equivalent LiSi4 tetrahedra. All Ga–Si bond lengths are 2.73 Å. Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Ga2+ atoms.
DOI: 10.17188/1750869
title: Materials Data on Pr3(Co2Sn)4 by Materials Project

description: Pr3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Pr–Co bond distances ranging from 3.17–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.23–3.30 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Pr and four Sn atoms. There are three shorter (2.58 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Pr, seven Co, and three equivalent Sn atoms to form CoPr2Co7Sn3 cuboctahedra that share corners with four equivalent CoPr2Co7Sn3 cuboctahedra, corners with five equivalent SnPr4Co8 cuboctahedra, faces with six equivalent SnPr4Co8 cuboctahedra, and faces with eight CoPr2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. All Co–Sn bond lengths are 2.70 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Pr, four Co, and four Sn atoms. The Co–Co bond length is 2.45 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.87 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnPr4Co8 cuboctahedra, faces with six equivalent SnPr4Co8 cuboctahedra, and faces with eight CoPr2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Pr and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Pr and eight Co atoms to form distorted SnPr4Co8 cuboctahedra that share corners with four equivalent SnPr4Co8 cuboctahedra, corners with six CoPr2Co7Sn3 cuboctahedra, faces with eight CoPr2Co7Sn3 cuboctahedra, and faces with eight equivalent SnPr4Co8 cuboctahedra.
DOI: 10.17188/1750870
title: Materials Data on LiFe2Rh3O8 by Materials Project

description: LiFe2Rh3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Li–O bond lengths are 2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.95 Å) and one longer (1.97 Å) Fe–O bond length. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Rh3+ atoms to form distorted corner-sharing OLiRh3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Rh3+ atoms. In the third O2- site, O2- is bonded to one Fe3+ and three equivalent Rh3+ atoms to form distorted corner-sharing OFeRh3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1750871
title: Materials Data on VGa(CuO2)2 by Materials Project

description: VGa(CuO2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent VO6 octahedra and edges with four equivalent GaO6 octahedra. There are four shorter (2.04 Å) and two longer (2.09 Å) V–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share edges with two equivalent GaO6 octahedra and edges with four equivalent VO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one V3+, one Cu1+, and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OVGa2Cu tetrahedra. In the second O2- site, O2- is bonded to two equivalent V3+, one Cu1+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OV2GaCu tetrahedra.
DOI: 10.17188/1750872
title: Materials Data on BaV2CdO7 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: 10.17188/1750873
title: Materials Data on HoScS3 by Materials Project

description: HoScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–2.90 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sc–S bond distances ranging from 2.52–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ho3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SHo2Sc2 trigonal pyramids.
DOI: 10.17188/1750874
title: Materials Data on TmAl7Fe5 by Materials Project

description: TmFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Tm–Fe bond distances ranging from 3.19–3.34 Å. There are a spread of Tm–Al bond distances ranging from 2.87–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Tm, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeTm2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.68 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Tm, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Tm, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.68 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, five Fe, and five Al atoms.
DOI: 10.17188/1750875
title: Materials Data on K2LuCuCl6 by Materials Project

description: K2LuCuCl6 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 LuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.62 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 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 Lu–Cl bond lengths are 2.58 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Lu3+, and one Cu1+ atom.
DOI: 10.26188/13708768
title: SupplementaryTable19_S9_topTableGenes

description: List of all significant genes at an absolute log2 fold change threshold of one and an adjusted p-value of 0.05 for Plasmodium, as well as absolute log2 fold change and p-values for genes unique to Indonesia within individuals infected with P. falciparum or P. vivax.
DOI: 10.26188/13708768.v1
title: SupplementaryTable19_S9_topTableGenes

description: List of all significant genes at an absolute log2 fold change threshold of one and an adjusted p-value of 0.05 for Plasmodium, as well as absolute log2 fold change and p-values for genes unique to Indonesia within individuals infected with P. falciparum or P. vivax.
DOI: 10.17188/1750876
title: Materials Data on Li2V3WO8 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: 10.17188/1750877
title: Materials Data on NaSrN 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: 10.17188/1750878
title: Materials Data on Y3Mg by Materials Project

description: MgY3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.39–3.56 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of distorted edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.46–3.62 Å. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with eighteen equivalent YY9Mg3 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. There are four shorter (3.48 Å) and two longer (3.62 Å) Y–Y bond lengths.
DOI: 10.17188/1750879
title: Materials Data on Li4Mn3FeO8 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: 10.17188/1750880
title: Materials Data on YZnPd by Materials Project

description: YPdZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.91–3.00 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.68–2.76 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1750881
title: Materials Data on ReIr3 by Materials Project

description: ReIr3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ir atoms to form ReRe6Ir6 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with twelve equivalent IrRe3Ir9 cuboctahedra. All Re–Re bond lengths are 2.74 Å. All Re–Ir bond lengths are 2.72 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with twelve equivalent IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with twelve IrRe3Ir9 cuboctahedra. There are six shorter (2.74 Å) and three longer (2.78 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, and faces with eighteen IrRe3Ir9 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the third Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with seventeen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with sixteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with fifteen IrRe3Ir9 cuboctahedra. All Ir–Re bond lengths are 2.72 Å. There are six shorter (2.74 Å) and three longer (2.78 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with sixteen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, and faces with thirty-four IrRe3Ir9 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.74–5.49 Å. In the fifth Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with seventeen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with sixteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with fifteen IrIr16 cuboctahedra. All Ir–Re bond lengths are 2.72 Å. All Ir–Ir bond lengths are 2.74 Å.
DOI: 10.17188/1750882
title: Materials Data on Li3V2(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