cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758678
title: Materials Data on Fe2Pt by Materials Project

description: Fe2Pt is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe is bonded to nine equivalent Fe and three equivalent Pt atoms to form distorted FeFe9Pt3 cuboctahedra that share corners with three equivalent PtFe6Pt6 cuboctahedra, corners with nine equivalent FeFe9Pt3 cuboctahedra, edges with nine equivalent PtFe6Pt6 cuboctahedra, edges with fifteen equivalent FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with twelve equivalent FeFe9Pt3 cuboctahedra. There are three shorter (2.36 Å) and six longer (2.62 Å) Fe–Fe bond lengths. All Fe–Pt bond lengths are 2.69 Å. Pt is bonded to six equivalent Fe and six equivalent Pt atoms to form PtFe6Pt6 cuboctahedra that share corners with six equivalent FeFe9Pt3 cuboctahedra, corners with six equivalent PtFe6Pt6 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen equivalent FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with twelve equivalent FeFe9Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.62 Å.
DOI: 10.17188/1758680
title: Materials Data on Yb2VO5 by Materials Project

description: Yb2VO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Yb+2.50+ and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb+2.50+ and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Yb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb+2.50+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Yb+2.50+ and one V5+ atom.
DOI: 10.17188/1758681
title: Materials Data on KInN 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: 10.17188/1758682
title: Materials Data on ErAlNi by Materials Project

description: AlNiEr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Ni, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.10–3.23 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.15 Å. There are three shorter (3.11 Å) and two longer (3.14 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Ni, and seven Al atoms. There are a spread of Er–Ni bond distances ranging from 2.91–3.07 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted NiEr6Al4Ni2 cuboctahedra that share corners with four equivalent NiEr6Al2Ni4 cuboctahedra, corners with eight AlEr6Ni6 cuboctahedra, edges with six equivalent NiEr6Al4Ni2 cuboctahedra, faces with eight NiEr6Al4Ni2 cuboctahedra, and faces with twelve AlEr6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.72 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with eight NiEr6Al4Ni2 cuboctahedra, corners with ten AlEr6Al4Ni2 cuboctahedra, edges with two equivalent NiEr6Al2Ni4 cuboctahedra, edges with four equivalent AlEr6Al4Ni2 cuboctahedra, faces with eight AlEr6Ni6 cuboctahedra, and faces with ten NiEr6Al4Ni2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.72 Å) Ni–Ni bond lengths. There are one shorter (2.51 Å) and one longer (2.75 Å) Ni–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Er and six Ni atoms to form distorted AlEr6Ni6 cuboctahedra that share corners with four equivalent NiEr6Al4Ni2 cuboctahedra, corners with fourteen AlEr6Ni6 cuboctahedra, edges with six AlEr6Ni6 cuboctahedra, faces with four equivalent AlEr6Al4Ni2 cuboctahedra, and faces with fourteen NiEr6Al4Ni2 cuboctahedra. In the second Al site, Al is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with eight AlEr6Ni6 cuboctahedra, corners with ten NiEr6Al4Ni2 cuboctahedra, edges with two equivalent AlEr6Al4Ni2 cuboctahedra, edges with four equivalent NiEr6Al2Ni4 cuboctahedra, faces with eight NiEr6Al4Ni2 cuboctahedra, and faces with ten AlEr6Ni6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.71 Å. In the third Al site, Al is bonded to six Er, two equivalent Ni, and four equivalent Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with six AlEr6Ni6 cuboctahedra, corners with twelve NiEr6Al4Ni2 cuboctahedra, edges with six AlEr6Ni6 cuboctahedra, faces with eight equivalent AlEr6Al4Ni2 cuboctahedra, and faces with ten NiEr6Al4Ni2 cuboctahedra.
DOI: 10.17188/1758683
title: Materials Data on Li7Ni(O2F)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: 10.17188/1758685
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.83–2.05 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1758686
title: Materials Data on P2S3 by Materials Project

description: P2S3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two P2S3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.14–2.16 Å. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.14–2.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two P3+ atoms.
DOI: 10.17188/1758687
title: Materials Data on Dy4GaSbS9 by Materials Project

description: Dy4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.83 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.01 Å. In the third Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.85 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–2.80 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.85 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Dy3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share a cornercorner with one SDy3Ga tetrahedra, corners with four SDy4 trigonal pyramids, an edgeedge with one SDy3Ga tetrahedra, and edges with two SDy4 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share a cornercorner with one SDy3Ga tetrahedra, corners with four SDy4 trigonal pyramids, an edgeedge with one SDy3Ga tetrahedra, and edges with two SDy4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share a cornercorner with one SDy3Ga tetrahedra, corners with four SDy4 trigonal pyramids, an edgeedge with one SDy3Ga tetrahedra, and edges with two SDy4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Dy3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded to three Dy3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SDy3Ga tetrahedra.
DOI: 10.17188/1758688
title: Materials Data on Sr3(CoN2)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: 10.17188/1758689
title: Materials Data on UCr2O6 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: 10.17188/1758690
title: Materials Data on Al2O3 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: 10.17188/1758691
title: Materials Data on Y2CuPd by Materials Project

description: Y2PdCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdCu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Cu atom. The Y–Pd bond length is 2.51 Å. The Y–Cu bond length is 2.74 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Cu is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1758692
title: Materials Data on Dy(Mo3Se4)2 by Materials Project

description: Dy(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.81 Å) and six longer (3.11 Å) Dy–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Dy3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Dy3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1758693
title: Materials Data on Cr4OF11 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: 10.17188/1758694
title: Materials Data on Tm3(FeGe)4 by Materials Project

description: Tm3(FeGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six Ge atoms to form distorted edge-sharing TmGe6 octahedra. There are four shorter (2.91 Å) and two longer (2.97 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Fe and six Ge atoms. There are two shorter (2.91 Å) and four longer (3.06 Å) Tm–Fe bond lengths. There are two shorter (2.89 Å) and four longer (2.99 Å) Tm–Ge bond lengths. Fe is bonded in a 4-coordinate geometry to three equivalent Tm, one Fe, and four Ge atoms. The Fe–Fe bond length is 2.46 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.55 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.67 Å.
DOI: 10.17188/1758695
title: Materials Data on FeF3 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: 10.17188/1758696
title: Materials Data on Ba3Sc2N4 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: 10.17188/1758697
title: Materials Data on LiMn3(BO3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1758698
title: Materials Data on Na2LiBiBr6 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: 10.17188/1758699
title: Materials Data on Pr2Ga2Co15 by Materials Project

description: Pr2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Co and one Ga atom. There are a spread of Pr–Co bond distances ranging from 2.95–3.34 Å. The Pr–Ga bond length is 3.02 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Pr, eight Co, and two equivalent Ga atoms to form distorted CoPr2Ga2Co8 cuboctahedra that share corners with fourteen CoPr2Ga2Co8 cuboctahedra, edges with six equivalent CoPr3GaCo8 cuboctahedra, and faces with ten CoPr2Ga2Co8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Pr, eight Co, and two equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. Both Co–Ga bond lengths are 2.75 Å. In the third Co site, Co is bonded to three equivalent Pr, eight Co, and one Ga atom to form a mixture of corner, edge, and face-sharing CoPr3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å. The Co–Ga bond length is 2.61 Å. Ga is bonded in a 7-coordinate geometry to one Pr, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.62 Å.
DOI: 10.17188/1758701
title: Materials Data on RbSc(SO4)2 by Materials Project

description: RbSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.11 Å) and six longer (3.47 Å) Rb–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Sc3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1758702
title: Materials Data on FeP2(PbO5)2 by Materials Project

description: FeP2(PbO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.08 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe2+ and two equivalent Pb4+ atoms.
DOI: 10.17188/1758703
title: Materials Data on Zr2(SeS)3 by Materials Project

description: ZrSSe2ZrSeS2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ZrSeS2 ribbon oriented in the (0, 1, 0) direction and one ZrSSe2 sheet oriented in the (0, 0, 1) direction. In the ZrSeS2 ribbon, Zr3+ is bonded in a 6-coordinate geometry to two equivalent Se and four S2- atoms. Both Zr–Se bond lengths are 2.76 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Zr–S bond lengths. Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. In the ZrSSe2 sheet, Zr3+ is bonded in a 2-coordinate geometry to four Se and two equivalent S2- atoms. All Zr–Se bond lengths are 2.76 Å. Both Zr–S bond lengths are 2.63 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent S2- atoms. There are one shorter (2.23 Å) and one longer (3.20 Å) Se–S bond lengths. In the second Se site, Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and two equivalent Se atoms.