cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204471
title: Materials Data on RbBiS2 by Materials Project

description: RbBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Rb–S bond lengths are 3.35 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent RbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Bi–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Rb1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SRb3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204472
title: Materials Data on Li2CeGe by Materials Project

description: Li2CeGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to one Li, three equivalent Ce, and four equivalent Ge atoms. The Li–Li bond length is 2.15 Å. All Li–Ce bond lengths are 2.87 Å. There are one shorter (2.64 Å) and three longer (2.97 Å) Li–Ge bond lengths. Ce is bonded to six equivalent Li and six equivalent Ge atoms to form a mixture of distorted face and corner-sharing CeLi6Ge6 cuboctahedra. All Ce–Ge bond lengths are 3.33 Å. Ge is bonded in a 2-coordinate geometry to eight equivalent Li and six equivalent Ce atoms.
DOI: 10.17188/1204473
title: Materials Data on CeSi2Ru3 by Materials Project

description: CeRu3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to twelve equivalent Ru and six equivalent Si atoms. All Ce–Ru bond lengths are 3.34 Å. All Ce–Si bond lengths are 3.25 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent Si atoms. All Ru–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ru atoms.
DOI: 10.17188/1204474
title: Materials Data on Fe2CoGe by Materials Project

description: Fe2CoGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ge atoms. All Fe–Co bond lengths are 2.48 Å. All Fe–Ge bond lengths are 2.48 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1204475
title: Materials Data on CoGe2 by Materials Project

description: CoGe2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Co is bonded in a 8-coordinate geometry to one Co and eight Ge atoms. The Co–Co bond length is 2.55 Å. There are four shorter (2.48 Å) and four longer (2.49 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Co and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded to four equivalent Co atoms to form a mixture of distorted edge and corner-sharing GeCo4 tetrahedra.
DOI: 10.17188/1204476
title: Materials Data on Sn2Mo by Materials Project

description: MoSn2 is Khatyrkite-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Sn atoms. Both Mo–Mo bond lengths are 2.77 Å. There are four shorter (2.88 Å) and four longer (2.92 Å) Mo–Sn bond lengths. In the second Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Sn atoms. There are four shorter (2.87 Å) and four longer (2.92 Å) Mo–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four Mo and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Mo atoms.
DOI: 10.17188/1204477
title: Materials Data on Ba(GeRu)2 by Materials Project

description: Ba(RuGe)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to eight equivalent Ru and ten equivalent Ge atoms. There are four shorter (3.52 Å) and four longer (3.60 Å) Ba–Ru bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.44–3.74 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Ge atoms. There are two shorter (2.43 Å) and two longer (2.46 Å) Ru–Ge bond lengths. Ge is bonded in a 4-coordinate geometry to five equivalent Ba and four equivalent Ru atoms.
DOI: 10.17188/1204478
title: Materials Data on Si3CCl7 by Materials Project

description: CSiCl3(SiCl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen dichlorosilane molecules, eight methane molecules, and eight trichlorosilane molecules.
DOI: 10.17188/1204479
title: Materials Data on Ni6Mo6C by Materials Project

description: Ni6Mo6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a distorted single-bond geometry to six Ni and one C atom. There are a spread of Mo–Ni bond distances ranging from 2.59–2.73 Å. The Mo–C bond length is 2.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.36 Å) and three longer (2.58 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share corners with six equivalent CMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with twelve equivalent NiNi6Mo6 cuboctahedra.
DOI: 10.17188/1204480
title: Materials Data on NaCN by Materials Project

description: NaCN crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one NaCN sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms. There are two shorter (2.51 Å) and two longer (2.83 Å) Na–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one C2+ atom.
DOI: 10.17188/1204481
title: Materials Data on CS2N by Materials Project

description: NS2C crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS2C clusters. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one C3+ atom. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C3+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C3+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.02 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.11 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom.
DOI: 10.17188/1204482
title: Materials Data on Rb3BrO by Materials Project

description: Rb3OBr is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Rb–O bond lengths are 2.79 Å. All Rb–Br bond lengths are 3.94 Å. O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight equivalent BrRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded to twelve equivalent Rb1+ atoms to form BrRb12 cuboctahedra that share corners with twelve equivalent BrRb12 cuboctahedra, faces with six equivalent BrRb12 cuboctahedra, and faces with eight equivalent ORb6 octahedra.
DOI: 10.17188/1204483
title: Materials Data on CsCaBr3 by Materials Project

description: CsCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. All Cs–Br bond lengths are 4.08 Å. Ca2+ is bonded to six equivalent Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1204484
title: Materials Data on LiCN by Materials Project

description: LiCN crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiCN ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There are one shorter (2.07 Å) and two longer (2.18 Å) Li–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a see-saw-like geometry to three equivalent Li1+ and one C2+ atom.
DOI: 10.17188/1204485
title: Materials Data on TlSbO3 by Materials Project

description: TlSbO3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three TlSbO3 sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.57 Å. Sb5+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a distorted trigonal planar geometry to one Tl1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1204486
title: Materials Data on Tl2(SbO3)3 by Materials Project

description: Tl2(SbO3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Tl is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.70 Å) and three longer (2.86 Å) Tl–O bond lengths. Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Tl and two equivalent Sb atoms.
DOI: 10.17188/1204487
title: Materials Data on P2Pd3S8 by Materials Project

description: Pd3(PS4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pd3(PS4)2 sheet oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.36 Å. P5+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are one shorter (1.91 Å) and three longer (2.13 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pd2+ and one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1204488
title: Materials Data on Sn5(BRh3)2 by Materials Project

description: Sn5(Rh3B)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rh is bonded in a 7-coordinate geometry to two B and five Sn atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) Rh–B bond lengths. There are a spread of Rh–Sn bond distances ranging from 2.71–2.90 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted pentagonal pyramidal geometry to six equivalent Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to six equivalent Rh and three equivalent Sn atoms. All B–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to six equivalent Rh and one B atom. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Rh atoms.
DOI: 10.17188/1204489
title: Materials Data on Sn4BRh6 by Materials Project

description: Rh6BSn4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded in a 1-coordinate geometry to one B and five Sn atoms. The Rh–B bond length is 2.10 Å. There are a spread of Rh–Sn bond distances ranging from 2.72–2.87 Å. B is bonded in an octahedral geometry to six equivalent Rh atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Rh atoms. In the third Sn site, Sn is bonded in a distorted q6 geometry to nine equivalent Rh atoms.
DOI: 10.17188/1204490
title: Materials Data on Cs2PtBr6 by Materials Project

description: Cs2PtBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent PtBr6 octahedra. All Cs–Br bond lengths are 3.91 Å. Pt4+ is bonded to six equivalent Br1- atoms to form PtBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Pt–Br bond lengths are 2.51 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pt4+ atom.
DOI: 10.17188/1204491
title: Materials Data on C2S9N2 by Materials Project

description: C2N2S9 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two [thiobis(dithio)bis(dithio)]biscyanide molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one C4+ atom. In the second N5+ site, N5+ is bonded in a single-bond geometry to one C4+ atom. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the seventh S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.04 Å. In the eighth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.10 Å. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one S2- atom.
DOI: 10.17188/1204492
title: Materials Data on Sb7Pd20 by Materials Project

description: Pd20Sb7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to six Pd and four equivalent Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.06 Å. There are a spread of Pd–Sb bond distances ranging from 2.66–3.16 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and three equivalent Sb atoms. There are one shorter (2.76 Å) and three longer (2.95 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.65 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.92 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.95 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to eight Pd and four Sb atoms. Both Pd–Pd bond lengths are 3.07 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.86 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a cuboctahedral geometry to twelve Pd atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1204493
title: Materials Data on Te3Pd10 by Materials Project

description: Pd10Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to six equivalent Pd and one Te atom. There are three shorter (2.74 Å) and three longer (2.76 Å) Pd–Pd bond lengths. The Pd–Te bond length is 2.54 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.68 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a tetrahedral geometry to four equivalent Pd atoms. In the second Te site, Te is bonded in a 12-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1204494
title: Materials Data on CIN by Materials Project

description: CNI crystallizes in the trigonal R3m space group. The structure is one-dimensional and consists of three CNI ribbons oriented in the (0, 0, 1) direction. C4+ is bonded in a distorted linear geometry to one N3- and one I1- atom. The C–N bond length is 1.17 Å. The C–I bond length is 2.02 Å. N3- is bonded in a distorted linear geometry to one C4+ and one I1- atom. The N–I bond length is 2.68 Å. I1- is bonded in a linear geometry to one C4+ and one N3- atom.
DOI: 10.17188/1204495
title: Materials Data on CuNi2Sb by Materials Project

description: Ni2CuSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent CuSb6 octahedra, corners with sixteen equivalent NiSb4 tetrahedra, edges with six equivalent NiSb4 tetrahedra, and faces with four equivalent CuSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.59 Å. Cu1+ is bonded to six equivalent Sb3- atoms to form distorted CuSb6 octahedra that share corners with six equivalent CuSb6 octahedra, corners with twenty-four equivalent NiSb4 tetrahedra, edges with twelve equivalent CuSb6 octahedra, and faces with eight equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Sb bond lengths are 2.99 Å. Sb3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ni1+ and six equivalent Cu1+ atoms.
DOI: 10.17188/1204496
title: Materials Data on U3Cu2Sb3 by Materials Project

description: U3Cu2Sb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing USb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.13 Å) U–Sb bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sb atoms. All U–Cu bond lengths are 2.91 Å. All U–Sb bond lengths are 3.26 Å. Cu is bonded in a 10-coordinate geometry to three equivalent U and three equivalent Sb atoms. All Cu–Sb bond lengths are 2.62 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to six U and three equivalent Cu atoms. In the second Sb site, Sb is bonded to six equivalent U atoms to form edge-sharing SbU6 octahedra.
DOI: 10.17188/1204497
title: Materials Data on La(FeSb3)4 by Materials Project

description: LaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent Sb+1.25- atoms to form LaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All La–Sb bond lengths are 3.42 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent LaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one La3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Sb–Sb bond lengths.
DOI: 10.17188/1204498
title: Materials Data on Ti4FeS8 by Materials Project

description: Ti4FeS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent FeS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.39 Å) and four longer (2.47 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent FeS6 octahedra, edges with six TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–S bond distances ranging from 2.39–2.45 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.31 Å) and two longer (2.33 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom.