cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674349
title: Materials Data on Ca4MgCo(AsO5)4 by Materials Project

description: Ca4MgCo(AsO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.71–2.33 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one As atom. In the second O site, O is bonded to two equivalent Ca, one Co, and one As atom to form a mixture of distorted edge and corner-sharing OCa2CoAs tetrahedra. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Mg atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Co atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one As atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Co, and one As atom.
DOI: 10.17188/1674351
title: Materials Data on Rb2MoAuF6 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: 10.17188/1674352
title: Materials Data on AcGaO3 by Materials Project

description: AcGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac3+ is bonded to twelve equivalent O2- atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Ac–O bond lengths are 2.81 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ac3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1674353
title: Materials Data on YbZnGa by Materials Project

description: YbZnGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ga atoms. There are a spread of Yb–Zn bond distances ranging from 3.08–3.27 Å. There are a spread of Yb–Ga bond distances ranging from 3.11–3.27 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Yb, one Zn, and three equivalent Ga atoms. The Zn–Zn bond length is 2.64 Å. There are two shorter (2.61 Å) and one longer (2.90 Å) Zn–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Yb, three equivalent Zn, and one Ga atom. The Ga–Ga bond length is 2.62 Å.
DOI: 10.17188/1674354
title: Materials Data on BiPt2Pb by Materials Project

description: Pt2PbBi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pt2- is bonded in a distorted body-centered cubic geometry to two equivalent Pt2-, three equivalent Pb2+, and three equivalent Bi2+ atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Pt–Pt bond lengths. All Pt–Pb bond lengths are 2.89 Å. All Pt–Bi bond lengths are 2.89 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms. Bi2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1674355
title: Materials Data on Ce2Si3Ni by Materials Project

description: Ce2NiSi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted q4 geometry to nine Si4- atoms. There are three shorter (3.05 Å) and six longer (3.13 Å) Ce–Si bond lengths. Ni4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.35 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.35 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Ni4+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Si4- atoms.
DOI: 10.17188/1674356
title: Materials Data on Gd3(GaNi3)2 by Materials Project

description: Gd3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.77 Å) and four longer (3.06 Å) Gd–Ni bond lengths. All Gd–Ga bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Gd, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.58 Å) and two longer (2.88 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.50 Å. Ga is bonded to six equivalent Gd and six equivalent Ni atoms to form a mixture of corner and face-sharing GaGd6Ni6 cuboctahedra.
DOI: 10.17188/1674357
title: Materials Data on Sn3O4 by Materials Project

description: Sn3O4 is Protactinium structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Sn3O4 clusters. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Sn–O bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.67+ atoms.
DOI: 10.17188/1674358
title: Materials Data on NaPr9Si6(SO12)2 by Materials Project

description: NaPr9Si6(SO12)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.97 Å. There are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.94 Å. In the second Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.35–2.58 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.75 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.77 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.81 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Pr3+ and six O2- atoms. There are three shorter (3.14 Å) and three longer (3.26 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted octahedral geometry to six Pr3+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, one Si4+, and one S2- atom.
DOI: 10.17188/1674359
title: Materials Data on LiNiRhF6 by Materials Project

description: LiRhNiF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent RhF6 octahedra, corners with four equivalent NiF6 octahedra, an edgeedge with one RhF6 octahedra, and an edgeedge with one NiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.03 Å) and four longer (2.04 Å) Li–F bond lengths. Rh3+ is bonded to six F1- atoms to form RhF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent NiF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one NiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.01 Å) and four longer (2.02 Å) Rh–F bond lengths. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent RhF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one RhF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Ni2+ atom.
DOI: 10.17188/1674360
title: Materials Data on Co2Re5B4 by Materials Project

description: Re5Co2B4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Re–B bond distances ranging from 2.31–2.40 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Re–B bond distances ranging from 2.32–2.38 Å. In the third Re site, Re is bonded in a 4-coordinate geometry to four equivalent B atoms. All Re–B bond lengths are 2.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a square co-planar geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 4-coordinate geometry to four equivalent B atoms. All Co–B bond lengths are 2.30 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 2.20 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 1.87 Å. In the third B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 1.84 Å.
DOI: 10.17188/1674361
title: Materials Data on RbMoAsO6 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: 10.17188/1674362
title: Materials Data on Dy2Mo2O7 by Materials Project

description: Dy2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.25 Å) and six longer (2.49 Å) Dy–O bond lengths. Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mo–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Mo2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1674363
title: Materials Data on BaCoH2C3ClO8 by Materials Project

description: BaCoC3H2O8Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. The Ba–Cl bond length is 3.23 Å. Co1+ is bonded in a distorted octahedral geometry to five O2- and one Cl1- atom. There are a spread of Co–O bond distances ranging from 1.95–2.15 Å. The Co–Cl bond length is 2.51 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.32 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are two 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 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Co1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Co1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Co1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Co1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C4+ atom. Cl1- is bonded in a 1-coordinate geometry to one Ba2+ and one Co1+ atom.
DOI: 10.17188/1674365
title: Materials Data on ErCo9Si2 by Materials Project

description: ErCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 3.01–3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Er, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.54 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, eight Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. Both Co–Si bond lengths are 2.36 Å. Si is bonded in a 10-coordinate geometry to ten Co atoms.
DOI: 10.17188/1674366
title: Materials Data on P2Pb4SO12 by Materials Project

description: Pb4P2SO12 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.84 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. S2- is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom.
DOI: 10.17188/1674368
title: Materials Data on GdHoAl6 by Materials Project

description: HoGdAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to twelve Al atoms to form distorted HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, and faces with six equivalent GdAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.15 Å) Ho–Al bond lengths. Gd is bonded to twelve Al atoms to form distorted GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.15 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. There are two shorter (2.77 Å) and four longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1674369
title: Materials Data on MgZrHg2 by Materials Project

description: MgZrHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgZrHg2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Hg atoms. Both Mg–Hg bond lengths are 2.91 Å. Zr is bonded in a linear geometry to two equivalent Hg atoms. Both Zr–Hg bond lengths are 2.96 Å. Hg is bonded in a linear geometry to one Mg and one Zr atom.
DOI: 10.17188/1674370
title: Materials Data on NbReMo2 by Materials Project

description: NbMo2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbMo2Re ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.30 Å. Mo is bonded in a linear geometry to one Nb and one Re atom. The Mo–Re bond length is 2.27 Å. Re is bonded in a linear geometry to two equivalent Mo atoms.
DOI: 10.17188/1674371
title: Materials Data on Pr2TlHg by Materials Project

description: Pr2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Pr–Hg bond lengths are 3.39 Å. All Pr–Tl bond lengths are 3.39 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1674372
title: Materials Data on CuAu3 by Materials Project

description: Au3Cu is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Cu1+ atoms to form distorted AuCu4Au8 cuboctahedra that share corners with four equivalent CuAu12 cuboctahedra, corners with fourteen equivalent AuCu4Au8 cuboctahedra, edges with six equivalent CuAu12 cuboctahedra, edges with twelve equivalent AuCu4Au8 cuboctahedra, faces with four equivalent CuAu12 cuboctahedra, and faces with sixteen equivalent AuCu4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.81–2.91 Å. There are two shorter (2.85 Å) and two longer (2.88 Å) Au–Cu bond lengths. Cu1+ is bonded to twelve equivalent Au+0.33- atoms to form CuAu12 cuboctahedra that share corners with six equivalent CuAu12 cuboctahedra, corners with twelve equivalent AuCu4Au8 cuboctahedra, edges with eighteen equivalent AuCu4Au8 cuboctahedra, faces with eight equivalent CuAu12 cuboctahedra, and faces with twelve equivalent AuCu4Au8 cuboctahedra.
DOI: 10.17188/1674373
title: Materials Data on Mn2CrI6 by Materials Project

description: I2Cr(MnI2)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one I2Cr sheet oriented in the (0, 0, 1) direction and two MnI2 sheets oriented in the (0, 0, 1) direction. In the I2Cr sheet, Cr2+ is bonded to six equivalent I1- atoms to form edge-sharing CrI6 octahedra. There are four shorter (2.80 Å) and two longer (3.10 Å) Cr–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Cr2+ atoms. In each MnI2 sheet, Mn2+ is bonded to six I1- atoms to form edge-sharing MnI6 octahedra. There are a spread of Mn–I bond distances ranging from 2.89–2.97 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.