cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701055
title: Materials Data on K2Co(SO5)2 by Materials Project

description: K2Co(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.25 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.75–2.14 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Co, and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one K, one Co, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one Co atom.
DOI: 10.17188/1701056
title: Materials Data on Ba2Y2FeCo2CuO10 by Materials Project

description: Ba2Y2FeCo2CuO10 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CuO5 square pyramids, faces with four CoO5 square pyramids, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.89 Å) and four longer (1.99 Å) Fe–O bond length. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.00 Å) and one longer (2.03 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four equivalent CoO5 square pyramids, a cornercorner with one FeO5 trigonal bipyramid, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.97 Å) and one longer (2.15 Å) Co–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.01 Å) and one longer (2.10 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+2.50+ atom to form distorted OBa4FeCo octahedra that share corners with four equivalent OBa4FeCo octahedra and edges with four equivalent OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Co+2.50+, and one Cu2+ atom to form OBa4CoCu octahedra that share corners with four equivalent OBa4CoCu octahedra and edges with four equivalent OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, one Fe3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Co+2.50+ atoms.
DOI: 10.17188/1701057
title: Materials Data on Rb2VCl6 by Materials Project

description: Rb2VCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent VCl6 octahedra. All Rb–Cl bond lengths are 3.60 Å. V4+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All V–Cl bond lengths are 2.33 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one V4+ atom.
DOI: 10.17188/1701058
title: Materials Data on Ti6Al16Fe7 by Materials Project

description: Ti6Fe7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Fe and eight Al atoms. All Ti–Fe bond lengths are 3.00 Å. There are four shorter (2.71 Å) and four longer (2.86 Å) Ti–Al bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Ti and eight Al atoms to form a mixture of distorted corner and face-sharing FeTi4Al8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Fe–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Ti, four Fe, and six Al atoms. There are three shorter (2.71 Å) and three longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti, three equivalent Fe, and three equivalent Al atoms.
DOI: 10.17188/1701059
title: Materials Data on LiDy(SO4)2 by Materials Project

description: LiDy(SO4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.89 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.44 Å) Dy–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Dy3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one S6+ atom.
DOI: 10.17188/1701060
title: Materials Data on V3Pb5O12F by Materials Project

description: V3Pb5O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.51–3.05 Å. The Pb–F bond length is 2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1701061
title: Materials Data on ErThCN by Materials Project

description: ThErCN is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form ThC4N2 octahedra that share corners with six equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent ErC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.58 Å. Both Th–N bond lengths are 2.54 Å. Er3+ is bonded to two equivalent C4- and four equivalent N3- atoms to form ErC2N4 octahedra that share corners with six equivalent ErC2N4 octahedra, edges with four equivalent ErC2N4 octahedra, and edges with eight equivalent ThC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Er–C bond lengths are 2.54 Å. All Er–N bond lengths are 2.58 Å. C4- is bonded to four equivalent Th4+ and two equivalent Er3+ atoms to form CEr2Th4 octahedra that share corners with six equivalent CEr2Th4 octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight equivalent NEr4Th2 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Th4+ and four equivalent Er3+ atoms to form NEr4Th2 octahedra that share corners with six equivalent NEr4Th2 octahedra, edges with four equivalent NEr4Th2 octahedra, and edges with eight equivalent CEr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1701062
title: Materials Data on MgOs2W by Materials Project

description: MgWOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgWOs2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Mg–Os bond lengths are 2.71 Å. W2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both W–Os bond lengths are 2.20 Å. Os2- is bonded in a linear geometry to one Mg2+ and one W2+ atom.
DOI: 10.17188/1701063
title: Materials Data on ThCo5 by Materials Project

description: ThCo5 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one ThCo5 sheet oriented in the (0, 0, 1) direction. Th is bonded in a hexagonal planar geometry to six Co atoms. There are two shorter (3.48 Å) and four longer (3.49 Å) Th–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a trigonal planar geometry to three Co atoms. All Co–Co bond lengths are 2.02 Å. In the second Co site, Co is bonded in a square co-planar geometry to two equivalent Th and two equivalent Co atoms. In the third Co site, Co is bonded in a square co-planar geometry to two equivalent Th and two equivalent Co atoms.
DOI: 10.17188/1701064
title: Materials Data on MgInPt2 by Materials Project

description: MgPt2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPt2In ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mg–Pt bond lengths are 2.46 Å. Pt2- is bonded in a linear geometry to one Mg2+ and one In2+ atom. The Pt–In bond length is 2.51 Å. In2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1701065
title: Materials Data on Tm2TiGe2 by Materials Project

description: Tm2TiGe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tm2TiGe2 cluster. Tm is bonded in a distorted single-bond geometry to one Ge atom. The Tm–Ge bond length is 2.84 Å. Ti is bonded in a distorted linear geometry to two equivalent Ge atoms. Both Ti–Ge bond lengths are 2.53 Å. Ge is bonded in a distorted linear geometry to one Tm and one Ti atom.
DOI: 10.17188/1701066
title: Materials Data on U6Cu2Se13 by Materials Project

description: U6Cu2Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.04 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–3.04 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–3.02 Å. Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.33–3.25 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three U4+ and two equivalent Cu1+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the seventh Se2- site, Se2- is bonded in an octahedral geometry to six U4+ atoms.
DOI: 10.17188/1701067
title: Materials Data on CeVO2 by Materials Project

description: CeVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce is bonded to six equivalent O atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.43 Å) and four longer (2.45 Å) Ce–O bond lengths. V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.19 Å. O is bonded to three equivalent Ce and two equivalent V atoms to form a mixture of distorted edge and corner-sharing OCe3V2 trigonal bipyramids.
DOI: 10.17188/1701068
title: Materials Data on CeGaAg by Materials Project

description: CeAgGa crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six Ag and six Ga atoms. There are a spread of Ce–Ag bond distances ranging from 3.11–3.48 Å. There are a spread of Ce–Ga bond distances ranging from 3.14–3.36 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Ag and six Ga atoms. There are a spread of Ce–Ag bond distances ranging from 3.12–3.48 Å. There are a spread of Ce–Ga bond distances ranging from 3.14–3.37 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Ce, three Ag, and one Ga atom. There are two shorter (2.73 Å) and one longer (2.75 Å) Ag–Ag bond lengths. The Ag–Ga bond length is 2.87 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ce, three Ag, and one Ga atom. Both Ag–Ag bond lengths are 2.73 Å. The Ag–Ga bond length is 2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ce, one Ag, and three Ga atoms. There are one shorter (2.66 Å) and two longer (2.68 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ce, one Ag, and three Ga atoms. Both Ga–Ga bond lengths are 2.68 Å.
DOI: 10.17188/1701069
title: Materials Data on Nd2GeO5 by Materials Project

description: Nd2GeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent GeO4 tetrahedra, edges with six equivalent NdO7 hexagonal pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NdO7 hexagonal pyramids and an edgeedge with one NdO7 hexagonal pyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1701070
title: Materials Data on LaTe3 by Materials Project

description: LaTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaTe3 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.42 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.14 Å. In the third Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms.
DOI: 10.17188/1701071
title: Materials Data on Li4MnF8 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: 10.17188/1701072
title: Materials Data on NaH12AuC4(SO3)4 by Materials Project

description: NaAuC2H6(SO3)4(CH3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two methane molecules and one NaAuC2H6(SO3)4 sheet oriented in the (0, 0, 1) direction. In the NaAuC2H6(SO3)4 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SCO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.04 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+ and three O2- atoms to form distorted SCO3 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.45 Å) and one longer (1.57 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom.
DOI: 10.17188/1701073
title: Materials Data on Ba(As2O7)2 by Materials Project

description: Ba(As2O7)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.89 Å. There are two inequivalent As sites. In the first As site, As is bonded to six O atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. In the second As site, As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent As atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom.
DOI: 10.17188/1701074
title: Materials Data on Lu2(Al3Ir)3 by Materials Project

description: Lu2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Lu–Ir bond distances ranging from 3.41–3.45 Å. There are a spread of Lu–Al bond distances ranging from 3.03–3.13 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.55–2.62 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Lu and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Lu and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu and two equivalent Ir atoms.
DOI: 10.17188/1701075
title: Materials Data on MnCdS2 by Materials Project

description: MnCdS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.48 Å) Mn–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.54 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.