cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675760
title: Materials Data on Ti3B4Mo3 by Materials Project

description: Ti3Mo3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ti–B bond distances ranging from 2.43–2.45 Å. In the second Ti2+ site, Ti2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.36 Å) and two longer (2.43 Å) Ti–B bond lengths. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.38 Å) and two longer (2.41 Å) Mo–B bond lengths. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Mo–B bond distances ranging from 2.36–2.41 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti2+, six Mo2+, and one B3- atom. The B–B bond length is 1.84 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Ti2+, four equivalent Mo2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Ti2+, four Mo2+, and one B3- atom. The B–B bond length is 1.82 Å.
DOI: 10.17188/1675761
title: Materials Data on MnP2O7 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: 10.17188/1675762
title: Materials Data on LiH13(CN2)2 by Materials Project

description: Li(NH3)4C2H is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ethyne molecules and two Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1675763
title: Materials Data on TbVO3 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: 10.17188/1675764
title: Materials Data on Na2LiMnPCO7 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: 10.17188/1675765
title: Materials Data on CoBiPO5 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: 10.17188/1675766
title: Materials Data on GaFeNi2 by Materials Project

description: Ni2FeGa is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to eight equivalent Ni and four equivalent Ga atoms to form FeGa4Ni8 cuboctahedra that share corners with twelve equivalent FeGa4Ni8 cuboctahedra, edges with eight equivalent GaFe4Ni8 cuboctahedra, edges with sixteen equivalent NiGa4Fe4Ni4 cuboctahedra, faces with four equivalent GaFe4Ni8 cuboctahedra, faces with six equivalent FeGa4Ni8 cuboctahedra, and faces with eight equivalent NiGa4Fe4Ni4 cuboctahedra. All Fe–Ni bond lengths are 2.56 Å. All Fe–Ga bond lengths are 2.57 Å. Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Ga atoms to form NiGa4Fe4Ni4 cuboctahedra that share corners with twelve equivalent NiGa4Fe4Ni4 cuboctahedra, edges with eight equivalent FeGa4Ni8 cuboctahedra, edges with eight equivalent NiGa4Fe4Ni4 cuboctahedra, edges with eight equivalent GaFe4Ni8 cuboctahedra, faces with four equivalent FeGa4Ni8 cuboctahedra, faces with four equivalent GaFe4Ni8 cuboctahedra, and faces with ten equivalent NiGa4Fe4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. All Ni–Ga bond lengths are 2.56 Å. Ga is bonded to four equivalent Fe and eight equivalent Ni atoms to form GaFe4Ni8 cuboctahedra that share corners with twelve equivalent GaFe4Ni8 cuboctahedra, edges with eight equivalent FeGa4Ni8 cuboctahedra, edges with sixteen equivalent NiGa4Fe4Ni4 cuboctahedra, faces with four equivalent FeGa4Ni8 cuboctahedra, faces with six equivalent GaFe4Ni8 cuboctahedra, and faces with eight equivalent NiGa4Fe4Ni4 cuboctahedra.
DOI: 10.17188/1675767
title: Materials Data on Si17CO34 by Materials Project

description: C(SiO2)17 is beta Tridymite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight methane molecules and one SiO2 framework. In the SiO2 framework, there are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.60 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.61 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms.
DOI: 10.17188/1675768
title: Materials Data on NiH16(ClO8)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: 10.17188/1675769
title: Materials Data on BeAsRu2 by Materials Project

description: BeRu2As crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeRu2As ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ru atoms. Both Be–Ru bond lengths are 2.33 Å. Ru is bonded in a linear geometry to one Be and one As atom. The Ru–As bond length is 2.26 Å. As is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1675770
title: Materials Data on Pb3(IO6)2 by Materials Project

description: Pb3(O6I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.57 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.85 Å. In the third Pb site, Pb is bonded to six O atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent IO6 octahedra and edges with two IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Pb–O bond distances ranging from 2.17–2.47 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Pb and one I atom. The O–I bond length is 2.00 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Pb and one I atom. The O–I bond length is 2.01 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.81 Å. In the seventh O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Pb and one I atom. The O–I bond length is 1.95 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Pb and one I atom. The O–I bond length is 1.98 Å. In the tenth O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.92 Å. In the eleventh O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.91 Å. In the twelfth O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.92 Å. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one PbO6 pentagonal pyramid. In the second I site, I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid.
DOI: 10.17188/1675771
title: Materials Data on MgAl2P3NO12 by Materials Project

description: (MgAl2(PO4)3)2N2 is Keatite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one MgAl2(PO4)3 framework. In the MgAl2(PO4)3 framework, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Mg–O bond length. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.54 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.54 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1675772
title: Materials Data on Mn2OF2 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: 10.17188/1675773
title: Materials Data on ZrMo2Se8(Cl7O)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: 10.17188/1675774
title: Materials Data on NbGaOs2 by Materials Project

description: NbOs2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbOs2Ga ribbons oriented in the (1, 0, 0) direction. Nb2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Nb–Os bond lengths are 2.20 Å. Os2- is bonded in a linear geometry to one Nb2+ and one Ga2+ atom. The Os–Ga bond length is 2.47 Å. Ga2+ is bonded in a linear geometry to two equivalent Os2- atoms.
DOI: 10.17188/1675775
title: Materials Data on Sr2MnN2 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: 10.17188/1675776
title: Materials Data on BaSrCaWO6 by Materials Project

description: BaSrCaWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.33 Å. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of W–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Ca2+, and one W6+ atom.
DOI: 10.17188/1675777
title: Materials Data on SmSbS by Materials Project

description: SmSbS is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to four equivalent Sb1- and five equivalent S2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.36–3.45 Å. There are a spread of Sm–S bond distances ranging from 2.83–2.99 Å. Sb1- is bonded to four equivalent Sm3+ and four equivalent Sb1- atoms to form distorted SbSm4Sb4 hexagonal bipyramids that share corners with four equivalent SbSm4Sb4 hexagonal bipyramids, corners with twelve equivalent SSm5 square pyramids, edges with four equivalent SbSm4Sb4 hexagonal bipyramids, edges with four equivalent SSm5 square pyramids, and faces with four equivalent SbSm4Sb4 hexagonal bipyramids. There are two shorter (2.88 Å) and two longer (2.97 Å) Sb–Sb bond lengths. S2- is bonded to five equivalent Sm3+ atoms to form distorted SSm5 square pyramids that share corners with twelve equivalent SbSm4Sb4 hexagonal bipyramids, corners with four equivalent SSm5 square pyramids, edges with four equivalent SbSm4Sb4 hexagonal bipyramids, and edges with eight equivalent SSm5 square pyramids.
DOI: 10.17188/1675778
title: Materials Data on Ho(NO3)3 by Materials Project

description: Ho(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ho(NO3)3 sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.68 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ho3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom.
DOI: 10.17188/1675779
title: Materials Data on ScPIr by Materials Project

description: ScIrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five P atoms. There are two shorter (2.89 Å) and four longer (3.05 Å) Sc–Ir bond lengths. There are one shorter (2.67 Å) and four longer (2.75 Å) Sc–P bond lengths. Ir is bonded to six equivalent Sc, two equivalent Ir, and four P atoms to form a mixture of distorted face, edge, and corner-sharing IrSc6P4Ir2 cuboctahedra. Both Ir–Ir bond lengths are 2.75 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ir atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.
DOI: 10.17188/1675780
title: Materials Data on InPd3 by Materials Project

description: Pd3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. All Pd–In bond lengths are 2.83 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with twenty PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with thirteen PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.92 Å. In the fifth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, corners with eight equivalent InPd12 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with twenty PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with thirteen PdIn4Pd8 cuboctahedra.
DOI: 10.17188/1675781
title: Materials Data on CoH12C2(I2N)2 by Materials Project

description: CoI4(CH3NH3)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen methylammonium molecules and eight CoI4 clusters. In each CoI4 cluster, Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Co–I bond distances ranging from 2.57–2.63 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Co2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Co2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Co2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Co2+ atom.