cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732411
title: Materials Data on Er(SiPt)2 by Materials Project

description: ErPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.19 Å) and four longer (3.27 Å) Er–Pt bond lengths. There are four shorter (3.17 Å) and four longer (3.22 Å) Er–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Er and four equivalent Si atoms to form distorted PtEr4Si4 tetrahedra that share corners with twelve equivalent SiEr4Pt4 tetrahedra, edges with two equivalent SiEr4Pt4 tetrahedra, edges with four equivalent PtEr4Si4 tetrahedra, and faces with four equivalent PtEr4Si4 tetrahedra. All Pt–Si bond lengths are 2.48 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Er and five Si atoms. There are one shorter (2.37 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Er and four equivalent Pt atoms to form distorted SiEr4Pt4 tetrahedra that share corners with twelve equivalent PtEr4Si4 tetrahedra, edges with two equivalent PtEr4Si4 tetrahedra, edges with four equivalent SiEr4Pt4 tetrahedra, and faces with four equivalent SiEr4Pt4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er and five Pt atoms.
DOI: 10.17188/1732412
title: Materials Data on Cr2O5 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: 10.17188/1732413
title: Materials Data on CsK2YF6 by Materials Project

description: (K)2CsYF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsYF6 framework. In the CsYF6 framework, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent YF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.80 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.19 Å. F1- is bonded in a linear geometry to one Cs1+ and one Y3+ atom.
DOI: 10.17188/1732414
title: Materials Data on Zr9NiMo4 by Materials Project

description: Zr9Mo4Ni crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Ni atom. There are a spread of Zr–Mo bond distances ranging from 2.91–3.11 Å. The Zr–Ni bond length is 2.62 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.69 Å) and two longer (2.92 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. Ni is bonded in a 6-coordinate geometry to six equivalent Zr atoms.
DOI: 10.17188/1732415
title: Materials Data on RbY(MoO4)2 by Materials Project

description: RbY(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.04 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.58 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Mo6+ atom.
DOI: 10.17188/1732416
title: Materials Data on LiIn2CuSe4 by Materials Project

description: LiCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Se2- atoms to form LiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Li–Se bond lengths are 2.56 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded to one Li1+, one Cu1+, and two In3+ atoms to form corner-sharing SeLiIn2Cu tetrahedra.
DOI: 10.17188/1732417
title: Materials Data on Li3Fe2NiO6 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: 10.17188/1732418
title: Materials Data on AcCe3 by Materials Project

description: AcCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Ce atoms to form AcCe12 cuboctahedra that share corners with four equivalent AcCe12 cuboctahedra, corners with eight equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen equivalent CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen CeAc4Ce8 cuboctahedra. There are four shorter (3.53 Å) and eight longer (3.54 Å) Ac–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Ac and eight Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen CeAc4Ce8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.54 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Ac and eight equivalent Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with four equivalent CeAc4Ce8 cuboctahedra, corners with eight equivalent AcCe12 cuboctahedra, edges with twenty-four CeAc4Ce8 cuboctahedra, faces with six equivalent AcCe12 cuboctahedra, and faces with twelve CeAc4Ce8 cuboctahedra.
DOI: 10.17188/1732419
title: Materials Data on Si3N4 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: 10.17188/1732420
title: Materials Data on CaEuH6Ru by Materials Project

description: CaEuRuH6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent EuH12 cuboctahedra, and faces with four equivalent RuH6 octahedra. All Ca–H bond lengths are 2.62 Å. Eu2+ is bonded to twelve equivalent H1- atoms to form EuH12 cuboctahedra that share corners with twelve equivalent EuH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent RuH6 octahedra. All Eu–H bond lengths are 2.62 Å. Ru2+ is bonded to six equivalent H1- atoms to form RuH6 octahedra that share faces with four equivalent CaH12 cuboctahedra and faces with four equivalent EuH12 cuboctahedra. All Ru–H bond lengths are 1.72 Å. H1- is bonded to two equivalent Ca2+, two equivalent Eu2+, and one Ru2+ atom to form a mixture of edge, face, and corner-sharing HCa2Eu2Ru square pyramids.
DOI: 10.17188/1732421
title: Materials Data on LiFe2(BO3)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: 10.17188/1732423
title: Materials Data on Y3(SbPd2)4 by Materials Project

description: Y3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.23 Å) Y–Pd bond lengths. There are one shorter (2.96 Å) and four longer (3.33 Å) Y–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Y and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Y and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Y and eight Pd atoms to form SbY4Pd8 cuboctahedra that share corners with four equivalent SbY4Pd8 cuboctahedra, edges with two equivalent SbY6 octahedra, and faces with eight equivalent SbY4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Y atoms to form edge-sharing SbY6 octahedra.
DOI: 10.17188/1732425
title: Materials Data on P(NO2)2 by Materials Project

description: PO3NNO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four PO3N clusters. In each PO3N cluster, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. N+1.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1732427
title: Materials Data on Na2GeO9 by Materials Project

description: Na2GeO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.68 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.93 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.70–2.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ge, and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Ge, and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ge, and one O atom.
DOI: 10.17188/1732428
title: Materials Data on Y2TlIn by Materials Project

description: Y2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Y–Tl bond lengths are 3.28 Å. All Y–In bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1732429
title: Materials Data on CsLiSO4 by Materials Project

description: LiCsSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.23 Å. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.92 Å) Li–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Li1+, and one S6+ atom.
DOI: 10.17188/1732430
title: Materials Data on MnNiAs by Materials Project

description: MnNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn2+ is bonded to five As3- atoms to form MnAs5 square pyramids that share corners with ten equivalent MnAs5 square pyramids, corners with six equivalent NiAs4 tetrahedra, edges with six equivalent MnAs5 square pyramids, and edges with six equivalent NiAs4 tetrahedra. There are one shorter (2.54 Å) and four longer (2.61 Å) Mn–As bond lengths. Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six equivalent MnAs5 square pyramids, corners with ten equivalent NiAs4 tetrahedra, edges with six equivalent MnAs5 square pyramids, and edges with two equivalent NiAs4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.40 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted q6 geometry to three equivalent Mn2+ and six equivalent Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1732431
title: Materials Data on Mn2V3Fe(PO4)6 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: 10.17188/1732432
title: Materials Data on Li2MnFe(PO4)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: 10.17188/1732433
title: Materials Data on PrTlP2S7 by Materials Project

description: PrTlP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.08 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Pr3+, one Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pr3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two P5+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom.
DOI: 10.17188/1732434
title: Materials Data on Dy4MgNi by Materials Project

description: Dy4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of face and corner-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Dy bond distances ranging from 3.28–3.53 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Ni atoms. All Dy–Dy bond lengths are 3.51 Å. All Dy–Ni bond lengths are 2.79 Å. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Ni atoms. All Dy–Dy bond lengths are 3.62 Å. Both Dy–Ni bond lengths are 2.80 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Ni atoms. All Dy–Dy bond lengths are 3.56 Å. Both Dy–Ni bond lengths are 3.51 Å. Ni is bonded in a 6-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1732436
title: Materials Data on NdSm(MnGe)4 by Materials Project

description: SmNd(MnGe)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Sm–Ge bond lengths are 3.13 Å. Nd is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Nd–Ge bond lengths are 3.13 Å. Mn is bonded to four Ge atoms to form a mixture of corner and edge-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.71 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.67 Å.
DOI: 10.17188/1732437
title: Materials Data on Eu(BiS2)2 by Materials Project

description: Eu(BiS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.00–3.54 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, and edges with two equivalent BiS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.67–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with four equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Bi–S bond distances ranging from 2.82–3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and four Bi3+ atoms to form distorted SEu2Bi4 octahedra that share corners with four equivalent SEu2Bi3 square pyramids, corners with three equivalent SEu2Bi3 trigonal bipyramids, edges with four equivalent SEu2Bi4 octahedra, edges with three equivalent SEu2Bi3 trigonal bipyramids, and a faceface with one SEu2Bi3 square pyramid. In the second S2- site, S2- is bonded to two equivalent Eu2+ and three Bi3+ atoms to form distorted SEu2Bi3 trigonal bipyramids that share corners with three equivalent SEu2Bi4 octahedra, corners with six equivalent SEu2Bi3 square pyramids, edges with three equivalent SEu2Bi4 octahedra, edges with two equivalent SEu2Bi3 square pyramids, and edges with two equivalent SEu2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–27°. In the third S2- site, S2- is bonded to two equivalent Eu2+ and three equivalent Bi3+ atoms to form distorted SEu2Bi3 square pyramids that share corners with four equivalent SEu2Bi4 octahedra, corners with six equivalent SEu2Bi3 trigonal bipyramids, edges with four equivalent SEu2Bi3 square pyramids, edges with two equivalent SEu2Bi3 trigonal bipyramids, and a faceface with one SEu2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Bi3+ atoms.
DOI: 10.17188/1732438
title: Materials Data on Ta3CrS6 by Materials Project

description: Ta3CrS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.48 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent CrS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.48 Å) and three longer (2.51 Å) Ta–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Cr3+ atom.