cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746603
title: Materials Data on Rb2LiVCl6 by Materials Project

description: Rb2LiVCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with three equivalent LiCl6 octahedra, corners with three equivalent VCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, faces with three equivalent LiCl6 octahedra, and faces with three equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Rb–Cl bond distances ranging from 3.57–3.79 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All Li–Cl bond lengths are 2.53 Å. V3+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent LiCl6 octahedra. All V–Cl bond lengths are 2.40 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Li1+, and one V3+ atom.
DOI: 10.17188/1746604
title: Materials Data on Li5(CuGe)2 by Materials Project

description: Li5(CuGe)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four Li, three equivalent Cu, and four equivalent Ge atoms. There are one shorter (2.56 Å) and three longer (2.61 Å) Li–Li bond lengths. All Li–Cu bond lengths are 2.90 Å. There are three shorter (2.65 Å) and one longer (2.86 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li, three equivalent Cu, and four equivalent Ge atoms. All Li–Cu bond lengths are 2.64 Å. There are one shorter (2.64 Å) and three longer (2.88 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a distorted linear geometry to six equivalent Li and two equivalent Cu atoms. Both Li–Cu bond lengths are 2.48 Å. Cu is bonded in a 4-coordinate geometry to seven Li and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.50 Å. Ge is bonded in a 8-coordinate geometry to eight Li and three equivalent Cu atoms.
DOI: 10.17188/1746605
title: Materials Data on Ce8Fe8As8O7F 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: 10.17188/1746606
title: Materials Data on K2Ba(FeAs)6 by Materials Project

description: K2Ba(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.45 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.41 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent K1+, one Ba2+, and four Fe+2.33+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent K1+, one Ba2+, and four equivalent Fe+2.33+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and four Fe+2.33+ atoms.
DOI: 10.17188/1746607
title: Materials Data on Al2OsRh by Materials Project

description: OsRhAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.61 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.61 Å. Al is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Rh atoms.
DOI: 10.17188/1746608
title: Materials Data on Tm2AgAu by Materials Project

description: Tm2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Tm–Au bond lengths are 3.09 Å. All Tm–Ag bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1746609
title: Materials Data on NaB6S4(I3O4)2 by Materials Project

description: Na(SO2)4(BI)6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of forty-eight iodoborane molecules and two Na(SO2)4 ribbons oriented in the (0, 0, 1) direction. In each Na(SO2)4 ribbon, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.61 Å. There are five inequivalent S+0.75- sites. In the first S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. In the third S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.46 Å. In the fourth S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.46 Å. In the fifth S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.75- atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S+0.75- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+0.75- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom.
DOI: 10.17188/1746610
title: Materials Data on BPd6 by Materials Project

description: Pd6B is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Pd6B clusters. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the second Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the third Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.07 Å. B is bonded in an octahedral geometry to six Pd atoms.
DOI: 10.17188/1746611
title: Materials Data on Zr6FeCl15 by Materials Project

description: Fe(Zr2Cl5)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two iron molecules and two Zr2Cl5 frameworks. In each Zr2Cl5 framework, Zr2+ is bonded to five Cl1- atoms to form corner-sharing ZrCl5 square pyramids. There are four shorter (2.56 Å) and one longer (2.74 Å) Zr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms.
DOI: 10.17188/1746612
title: Materials Data on Fe5O7F3 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: 10.17188/1746613
title: Materials Data on Li2Mn2OF6 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: 10.17188/1746614
title: Materials Data on U2CuSi3 by Materials Project

description: U2CuSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 3.01–3.08 Å. In the second U5+ site, U5+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are six shorter (2.98 Å) and two longer (3.08 Å) U–Si bond lengths. Cu2+ is bonded in a trigonal planar geometry to three Si4- atoms. All Cu–Si bond lengths are 2.27 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+ and three Si4- atoms. There are two shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+, two equivalent Cu2+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+, one Cu2+, and two equivalent Si4- atoms.
DOI: 10.17188/1746615
title: Materials Data on C41F14 by Materials Project

description: (C)35(CF)2(CF3)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two fluoroform molecules, sixteen fluoromethane molecules, and two hundred and eighty methane molecules.
DOI: 10.17188/1746617
title: Materials Data on Co2O3F 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: 10.17188/1746618
title: Materials Data on Y2Zr8O19 by Materials Project

description: Y2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with fourteen OY2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.
DOI: 10.17188/1746619
title: Materials Data on SrTi4(CuO4)3 by Materials Project

description: SrCu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Sr–O bond lengths are 2.65 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Ti–O bond lengths are 1.99 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Ti4+, and one Cu2+ atom.
DOI: 10.17188/1746620
title: Materials Data on Li6Mn5Fe(BO3)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: 10.17188/1746622
title: Materials Data on MgCr2O5 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: 10.17188/1746623
title: Materials Data on HgH4C2S2(N3Cl)2 by Materials Project

description: Hg(N2)2(CNHS)2(HCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight isothiocyanic acid molecules, four mercury molecules, and eight nitrogen molecules.
DOI: 10.17188/1746625
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.72 Å) Ce–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1746626
title: Materials Data on NaNb2H7O9 by Materials Project

description: NaNb2H7O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.46 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nb5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Nb5+ atom.
DOI: 10.17188/1746627
title: Materials Data on CaBi2 by Materials Project

description: Bi2Ca1 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.38–3.71 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to six equivalent Ca and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.22 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.34 Å.
DOI: 10.17188/1746628
title: Materials Data on Zn(IrO2)2 by Materials Project

description: ZnIr2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent IrO6 octahedra. All Ir–O bond lengths are 2.10 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.05 Å. O2- is bonded to three equivalent Ir3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnIr3 trigonal pyramids.
DOI: 10.17188/1746629
title: Materials Data on Hf2Pt3 by Materials Project

description: Hf2Pt3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Hf–Pt bond distances ranging from 2.76–2.96 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five equivalent Hf atoms.
DOI: 10.17188/1746630
title: Materials Data on Dy2MgSe4 by Materials Project

description: MgDy2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent DySe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.63 Å. Dy3+ is bonded to six equivalent Se2- atoms to form DySe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent DySe6 octahedra. All Dy–Se bond lengths are 2.87 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Dy3+ atoms.
DOI: 10.17188/1746631
title: Materials Data on ZnSiO3 by Materials Project

description: ZnSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ZnO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Si4+ atom.
DOI: 10.17188/1746632
title: Materials Data on Li4Cr3GaO8 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: 10.17188/1746633
title: Materials Data on Sc2MnNiO6 by Materials Project

description: Sc2MnNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OSc2MnNi trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+, one Mn2+, and one Ni4+ atom.