cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699059
title: Materials Data on Ge2N2O by Materials Project

description: Ge2N2O crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ge4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.79 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1699060
title: Materials Data on Lu(ClO2)3 by Materials Project

description: Lu(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Lu(O2Cl)3 ribbons oriented in the (1, 0, 0) direction. Lu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.41 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.57 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1699061
title: Materials Data on Er3FeGe3 by Materials Project

description: Er3FeGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to six Ge atoms. There are four shorter (2.94 Å) and two longer (3.04 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 1-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.90–3.06 Å. Fe is bonded to four equivalent Ge atoms to form distorted edge-sharing FeGe4 cuboctahedra. All Fe–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms.
DOI: 10.17188/1699062
title: Materials Data on In2Ge5N8 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: 10.17188/1699065
title: Materials Data on TiMn2O4 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: 10.17188/1699066
title: Materials Data on Rb2W(OF2)2 by Materials Project

description: Rb2W(OF2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.33 Å. There are a spread of Rb–F bond distances ranging from 3.06–3.27 Å. W6+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent F1- atoms. Both W–O bond lengths are 1.85 Å. All W–F bond lengths are 1.97 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W6+ atom. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W6+ atom.
DOI: 10.17188/1699067
title: Materials Data on CuC6 by Materials Project

description: CuC6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six C+0.33- atoms. There are two shorter (1.86 Å) and four longer (2.39 Å) Cu–C bond lengths. There are two inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a distorted linear geometry to one Cu2+ and one C+0.33- atom. The C–C bond length is 1.25 Å. In the second C+0.33- site, C+0.33- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent C+0.33- atoms. There is one shorter (1.25 Å) and one longer (1.34 Å) C–C bond length.
DOI: 10.17188/1699068
title: Materials Data on Mn2Zn3(SiO4)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: 10.17188/1699069
title: Materials Data on VMo by Materials Project

description: MoV crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two MoV sheets oriented in the (0, 1, 0) direction. V is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All V–Mo bond lengths are 2.63 Å. Mo is bonded in a 4-coordinate geometry to four equivalent V atoms.
DOI: 10.17188/1699070
title: Materials Data on MgFePt2 by Materials Project

description: MgFePt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgFePt2 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 2.55 Å. Fe2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Fe–Pt bond lengths are 2.25 Å. Pt2- is bonded in a linear geometry to one Mg2+ and one Fe2+ atom.
DOI: 10.17188/1699071
title: Materials Data on YbH4I3O11 by Materials Project

description: YbH2O10I3H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one YbH2O10I3 sheet oriented in the (0, 1, 0) direction. In the YbH2O10I3 sheet, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.46 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1699073
title: Materials Data on Mn3Sb by Materials Project

description: Mn3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to eight equivalent Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent SbMn12 cuboctahedra, corners with fourteen equivalent MnMn8Sb4 cuboctahedra, edges with six equivalent SbMn12 cuboctahedra, edges with twelve equivalent MnMn8Sb4 cuboctahedra, faces with four equivalent SbMn12 cuboctahedra, and faces with sixteen equivalent MnMn8Sb4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–2.93 Å. There are two shorter (2.71 Å) and two longer (2.75 Å) Mn–Sb bond lengths. Sb is bonded to twelve equivalent Mn atoms to form SbMn12 cuboctahedra that share corners with six equivalent SbMn12 cuboctahedra, corners with twelve equivalent MnMn8Sb4 cuboctahedra, edges with eighteen equivalent MnMn8Sb4 cuboctahedra, faces with eight equivalent SbMn12 cuboctahedra, and faces with twelve equivalent MnMn8Sb4 cuboctahedra.
DOI: 10.17188/1699074
title: Materials Data on CrPO4F 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: 10.17188/1699075
title: Materials Data on Si2BH18C31SO3F23 by Materials Project

description: B(C)4(CH3)6Si2SO3(CF)20CF3 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two boron molecules, two fluoroform molecules, forty fluoromethane molecules, eight methane molecules, twelve methane molecules, and two Si2SO3 clusters. In each Si2SO3 cluster, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.84 Å. In the second Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.85 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two 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 bent 120 degrees geometry to one Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1699076
title: Materials Data on La(IO3)4 by Materials Project

description: La(O3I)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.86 Å) and one longer (2.54 Å) O–I bond lengths. In the tenth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to four O atoms.
DOI: 10.17188/1699077
title: Materials Data on Na2SO5 by Materials Project

description: Na2SO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.10 Å) and four longer (2.52 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Na–O bond lengths are 2.33 Å. S is bonded in a distorted square pyramidal geometry to five O atoms. There is one shorter (1.49 Å) and four longer (2.07 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one S, and one O atom. The O–O bond length is 1.46 Å.
DOI: 10.17188/1699080
title: Materials Data on Mn3Ge5 by Materials Project

description: Mn3Ge5 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.40 Å) and two longer (2.65 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.47 Å) and four longer (2.53 Å) Mn–Ge bond lengths. In the third Mn site, Mn is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.40–2.64 Å. In the fourth Mn site, Mn is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.37–2.84 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to five Mn atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five Mn atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Mn atoms.
DOI: 10.17188/1699082
title: Materials Data on Rb2Co2(MoO4)3 by Materials Project

description: Rb2Co2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.53 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Mo6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Co2+ atom.
DOI: 10.17188/1699083
title: Materials Data on CsMnP3HO10 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: 10.17188/1699084
title: Materials Data on Nb2FeO6 by Materials Project

description: FeNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of Fe–O bond distances ranging from 2.07–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.
DOI: 10.17188/1699085
title: Materials Data on Mn2Cr3FeO8 by Materials Project

description: Cr3Mn2FeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Cr–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are one shorter (2.07 Å) and three longer (2.08 Å) Mn–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with twelve OMnCr3 trigonal pyramids and edges with three equivalent OMnCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Cr3+, one Mn2+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMnCr2Fe trigonal pyramids.
DOI: 10.17188/1699086
title: Materials Data on MnP2H36C12N6(ClO)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: 10.17188/1699087
title: Materials Data on YbN7O15 by Materials Project

description: Yb(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Yb(NO3)5 clusters. In each Yb(NO3)5 cluster, Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.45–2.69 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Yb3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom.
DOI: 10.17188/1699088
title: Materials Data on TiTeS by Materials Project

description: TiTeS crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one TiTeS sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted edge-sharing TiTe3S3 octahedra. All Ti–Te bond lengths are 2.82 Å. All Ti–S bond lengths are 2.41 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.