cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697380
title: Materials Data on Al2CuIr by Materials Project

description: Al2CuIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Al2CuIr ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to two equivalent Al atoms. Both Ir–Al bond lengths are 2.35 Å. Cu is bonded in a linear geometry to two equivalent Al atoms. Both Cu–Al bond lengths are 2.40 Å. Al is bonded in a linear geometry to one Ir and one Cu atom.
DOI: 10.17188/1697381
title: Materials Data on Sm5Ge3C by Materials Project

description: Sm5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Sm–Ge bond lengths are 3.13 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Sm–Ge bond distances ranging from 3.08–3.69 Å. Both Sm–C bond lengths are 2.56 Å. Ge is bonded in a 9-coordinate geometry to nine Sm atoms. C is bonded to six equivalent Sm atoms to form face-sharing CSm6 octahedra.
DOI: 10.17188/1697382
title: Materials Data on CoSnN2 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: 10.17188/1697383
title: Materials Data on Tc3Pt by Materials Project

description: Tc3Pt crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to twelve Tc+1.67- atoms to form a mixture of edge, corner, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.76 Å) Tc–Tc bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to nine Tc+1.67- and three equivalent Pt5+ atoms to form TcTc9Pt3 cuboctahedra that share corners with eighteen equivalent TcTc9Pt3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.76 Å. All Tc–Pt bond lengths are 2.79 Å. Pt5+ is bonded in a 6-coordinate geometry to six equivalent Tc+1.67- atoms.
DOI: 10.17188/1697384
title: Materials Data on Li6IrN4 by Materials Project

description: Li6IrN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent IrN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent IrN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one IrN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.15 Å) Li–N bond lengths. Ir4+ is bonded to four equivalent N+2.50- atoms to form distorted IrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Ir–N bond lengths are 1.92 Å. N+2.50- is bonded to six Li1+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing NLi6Ir pentagonal bipyramids.
DOI: 10.17188/1697385
title: Materials Data on HfCuGe by Materials Project

description: HfCuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Cu and five equivalent Ge atoms. There are a spread of Hf–Cu bond distances ranging from 2.90–3.02 Å. There are a spread of Hf–Ge bond distances ranging from 2.79–2.85 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.44–2.57 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Cu atoms.
DOI: 10.17188/1697386
title: Materials Data on KNd9(Si3O13)2 by Materials Project

description: KNd9(SiO4)6O2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.98 Å. There are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.72 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NdO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.31–2.59 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.47 Å) Nd–O bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.79 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.75 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Nd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Nd3+, and one Si4+ atom.
DOI: 10.17188/1697387
title: Materials Data on Li6Mn11(OF12)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: 10.17188/1697388
title: Materials Data on GaN 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: 10.17188/1697389
title: Materials Data on Ta2Be17 by Materials Project

description: Be17Ta2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 1-coordinate geometry to thirteen Be and one Ta atom. There are a spread of Be–Be bond distances ranging from 2.13–2.42 Å. The Be–Ta bond length is 2.59 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ta atoms to form distorted BeTa2Be10 cuboctahedra that share corners with twenty-two BeTa2Be10 cuboctahedra, edges with ten BeTa3Be9 cuboctahedra, and faces with eighteen BeTa2Be10 cuboctahedra. There are four shorter (2.11 Å) and four longer (2.14 Å) Be–Be bond lengths. Both Be–Ta bond lengths are 2.83 Å. In the third Be site, Be is bonded to ten Be and two equivalent Ta atoms to form distorted BeTa2Be10 cuboctahedra that share corners with twenty-four BeTa2Be10 cuboctahedra, edges with five BeTa3Be9 cuboctahedra, and faces with twenty-one BeTa2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.26 Å. Both Be–Ta bond lengths are 2.60 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing BeTa3Be9 cuboctahedra. Both Be–Be bond lengths are 2.10 Å. There are a spread of Be–Ta bond distances ranging from 2.63–2.78 Å. Ta is bonded in a 10-coordinate geometry to nineteen Be atoms.
DOI: 10.17188/1697390
title: Materials Data on Mg3MoN4 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: 10.17188/1697391
title: Materials Data on HfNi2Au by Materials Project

description: HfNi2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfNi2Au ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Ni atoms. Both Hf–Ni bond lengths are 2.14 Å. Ni is bonded in a linear geometry to one Hf and one Au atom. The Ni–Au bond length is 2.46 Å. Au is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1697392
title: Materials Data on LiGa3 by Materials Project

description: LiGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ga atoms to form LiGa12 cuboctahedra that share corners with four equivalent LiGa12 cuboctahedra, edges with eight equivalent LiGa12 cuboctahedra, edges with sixteen equivalent GaLi4Ga8 cuboctahedra, faces with four equivalent LiGa12 cuboctahedra, and faces with eight equivalent GaLi4Ga8 cuboctahedra. There are four shorter (2.87 Å) and eight longer (2.90 Å) Li–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Li and eight Ga atoms to form distorted GaLi4Ga8 cuboctahedra that share corners with twelve equivalent GaLi4Ga8 cuboctahedra, edges with eight equivalent LiGa12 cuboctahedra, edges with eight equivalent GaLi4Ga8 cuboctahedra, faces with four equivalent LiGa12 cuboctahedra, and faces with ten equivalent GaLi4Ga8 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Ga atoms.
DOI: 10.17188/1697393
title: Materials Data on Cs2LiTmCl6 by Materials Project

description: Cs2LiTmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent TmCl6 octahedra. All Cs–Cl bond lengths are 3.74 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.67 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Tm3+ atom.
DOI: 10.17188/1697394
title: Materials Data on ErCo2(B2Rh)2 by Materials Project

description: ErCo2(RhB2)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to twelve B3- atoms. There are a spread of Er–B bond distances ranging from 2.94–3.07 Å. Rh3+ is bonded to five B3- atoms to form distorted RhB5 trigonal bipyramids that share corners with four equivalent RhB5 trigonal bipyramids, corners with four equivalent CoB5 trigonal bipyramids, edges with two equivalent RhB5 trigonal bipyramids, and edges with four equivalent CoB5 trigonal bipyramids. There are three shorter (2.17 Å) and two longer (2.19 Å) Rh–B bond lengths. Co+1.50+ is bonded to five B3- atoms to form distorted CoB5 trigonal bipyramids that share corners with four equivalent RhB5 trigonal bipyramids, corners with four equivalent CoB5 trigonal bipyramids, edges with two equivalent CoB5 trigonal bipyramids, and edges with four equivalent RhB5 trigonal bipyramids. There are a spread of Co–B bond distances ranging from 2.09–2.19 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 6-coordinate geometry to three equivalent Er3+, two equivalent Rh3+, three equivalent Co+1.50+, and one B3- atom. The B–B bond length is 1.71 Å. In the second B3- site, B3- is bonded in a 6-coordinate geometry to three equivalent Er3+, three equivalent Rh3+, two equivalent Co+1.50+, and one B3- atom. The B–B bond length is 1.91 Å.
DOI: 10.17188/1697396
title: Materials Data on FeBO3 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: 10.17188/1697397
title: Materials Data on ZrSiIr by Materials Project

description: ZrIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Zr–Ir bond distances ranging from 2.97–3.07 Å. There are three shorter (2.82 Å) and two longer (2.84 Å) Zr–Si bond lengths. Ir is bonded in a 4-coordinate geometry to six equivalent Zr and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.46–2.50 Å. Si is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Ir atoms.
DOI: 10.17188/1697398
title: Materials Data on TaCo3 by Materials Project

description: Co3Ta crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to fifteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.64–2.83 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and twelve Co atoms. All Ta–Ta bond lengths are 2.99 Å. There are a spread of Ta–Co bond distances ranging from 2.73–2.79 Å. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta and thirteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.64–2.96 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ta and nine Co atoms to form distorted CoTa3Co9 cuboctahedra that share corners with twelve CoTa4Co8 cuboctahedra, edges with six equivalent CoTa3Co9 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.75 Å. In the second Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve CoTa4Co8 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoTa3Co9 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.77 Å. In the fourth Co site, Co is bonded to five Ta and seven Co atoms to form CoTa5Co7 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.29–2.70 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to four Ta and twelve Co atoms.
DOI: 10.17188/1697399
title: Materials Data on Co(IN2)3 by Materials Project

description: Co(IN2)3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional and consists of four cobalt molecules and two IN2 frameworks. In each IN2 framework, N is bonded in a 4-coordinate geometry to two equivalent N and two equivalent I1- atoms. Both N–N bond lengths are 1.38 Å. Both N–I bond lengths are 3.27 Å. I1- is bonded in a 5-coordinate geometry to four equivalent N and one I1- atom. The I–I bond length is 2.68 Å.
DOI: 10.17188/1697400
title: Materials Data on Li3Co2CuO6 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: 10.17188/1697401
title: Materials Data on Mo3H24C8S13N2 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: 10.17188/1697402
title: Materials Data on Li3Si2(NiO4)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: 10.17188/1697403
title: Materials Data on VCu3Te3Se by Materials Project

description: VCu3Te3Se crystallizes in the trigonal R3m space group. The structure is three-dimensional. V5+ is bonded to three equivalent Te2- and one Se2- atom to form VTe3Se tetrahedra that share edges with six equivalent CuTe3Se tetrahedra. All V–Te bond lengths are 2.58 Å. The V–Se bond length is 2.37 Å. Cu1+ is bonded to three equivalent Te2- and one Se2- atom to form CuTe3Se tetrahedra that share corners with eight equivalent CuTe3Se tetrahedra and edges with two equivalent VTe3Se tetrahedra. There are two shorter (2.56 Å) and one longer (2.57 Å) Cu–Te bond lengths. The Cu–Se bond length is 2.42 Å. Te2- is bonded to one V5+ and three equivalent Cu1+ atoms to form distorted TeVCu3 tetrahedra that share corners with two equivalent SeVCu3 tetrahedra, corners with four equivalent TeVCu3 tetrahedra, an edgeedge with one SeVCu3 tetrahedra, and edges with two equivalent TeVCu3 tetrahedra. Se2- is bonded to one V5+ and three equivalent Cu1+ atoms to form distorted SeVCu3 tetrahedra that share corners with six equivalent TeVCu3 tetrahedra and edges with three equivalent TeVCu3 tetrahedra.
DOI: 10.17188/1697404
title: Materials Data on BaScZn3GaO7 by Materials Project

description: BaScZn3GaO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with three equivalent GaO4 tetrahedra, edges with nine equivalent ZnO4 tetrahedra, and faces with four equivalent ScO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.11–3.15 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with nine equivalent ZnO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. There are three shorter (2.08 Å) and three longer (2.24 Å) Sc–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ScO6 octahedra, corners with two equivalent GaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent ScO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Ga–O bond lengths are 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Sc3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Zn2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Sc3+, one Zn2+, and one Ga3+ atom.
DOI: 10.17188/1697405
title: Materials Data on Ta2Zn2CoO8 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: 10.17188/1697406
title: Materials Data on SmErMn4 by Materials Project

description: ErSmMn4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Mn atoms. All Er–Sm bond lengths are 3.16 Å. All Er–Mn bond lengths are 3.02 Å. Sm is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Mn atoms. All Sm–Mn bond lengths are 3.02 Å. Mn is bonded to three equivalent Er, three equivalent Sm, and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnSm3Er3Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.58 Å.
DOI: 10.17188/1697408
title: Materials Data on MnCoO4 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: 10.17188/1697410
title: Materials Data on TiFe by Materials Project

description: FeTi crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two FeTi sheets oriented in the (0, 1, 0) direction. Ti is bonded in a 4-coordinate geometry to four equivalent Fe atoms. All Ti–Fe bond lengths are 2.48 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Ti atoms.