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Materials Data on Ti(CrS2)2 by Materials Project

Ti(CrS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ti–S bond distances ranging from 2.36–2.84 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–S bond distances ranging from 2.37–2.53 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–S bond distances ranging from 2.38–2.57 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ti4+ and four Cr2+ atoms to form distorted corner-sharing STi2Cr4 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Cr2+ atoms.

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Materials Data on Ti(PO3)4 by Materials Project

Ti(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom.

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Materials Data on Ti(Sn2O5)2 by Materials Project

Ti(Sn2O5)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight SnO6 octahedra and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight SnO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.06 Å) and four longer (2.11 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.

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Materials Data on Ti(PO3)4 by Materials Project

Ti(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

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Materials Data on Ti(SO4)2 by Materials Project

Ti(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of S–O bond distances ranging from 1.42–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of S–O bond distances ranging from 1.42–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom.

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Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six TiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are three shorter (2.04 Å) and one longer (2.06 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Fe2+ atoms.

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Materials Data on Ti(BiO3)2 by Materials Project

Ti(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.80 Å) and four longer (1.94 Å) Ti–O bond length. Bi4+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi4+ atoms.

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Materials Data on Ti(ZnN)2 by Materials Project

Ti(ZnN)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Ti–N bond distances ranging from 1.90–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing ZnN5 square pyramids. There are a spread of Zn–N bond distances ranging from 2.13–2.54 Å. In the second Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.12–2.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ti2+ and five Zn2+ atoms to form a mixture of distorted corner and edge-sharing NTiZn5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. In the second N3- site, N3- is bonded to two equivalent Ti2+ and four Zn2+ atoms to form a mixture of distorted corner and edge-sharing NTi2Zn4 octahedra. The corner-sharing octahedra tilt angles range from 7–19°.

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Materials Data on Ti(MoS2)2 by Materials Project

Ti(MoS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Mo2+ atoms.

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Materials Data on Ti(NbSe2)2 by Materials Project

Ti(NbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.58 Å) and four longer (2.65 Å) Ti–Se bond lengths. Nb2+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Nb–Se bond distances ranging from 2.59–2.87 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Nb2+ atoms.

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Materials Data on Ti(VTe2)2 by Materials Project

Ti(VTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent VTe6 octahedra, edges with two equivalent TiTe6 octahedra, and faces with two equivalent VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are two shorter (2.79 Å) and four longer (2.84 Å) Ti–Te bond lengths. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with six equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–Te bond distances ranging from 2.70–2.92 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent V2+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three equivalent V2+ atoms.

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Materials Data on Ti(CrTe2)2 by Materials Project

Ti(CrTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.79 Å) and four longer (2.83 Å) Ti–Te bond lengths. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with six equivalent CrTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.72–2.84 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms.

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Materials Data on Ti(Si3Mo)2 by Materials Project

Ti(MoSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.77 Å. Mo2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.75 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two equivalent Mo2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.79 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one Ti4+, four equivalent Mo2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.77 Å.

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Materials Data on Ti(NbS2)4 by Materials Project

Ti(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ti–S bond lengths are 2.45 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent TiS6 octahedra. All Nb–S bond lengths are 2.51 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent TiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.53 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Nb3+ atoms.

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Materials Data on Ti(FeO2)3 by Materials Project

Ti(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are three shorter (2.08 Å) and three longer (2.25 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are three shorter (2.02 Å) and three longer (2.09 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are three shorter (1.98 Å) and three longer (2.15 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.67+ atoms.

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Materials Data on Ti(MoS2)2 by Materials Project

Ti(MoS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–S bond distances ranging from 2.40–2.62 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.61 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent MoS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Mo2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Mo2+ atoms.

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Materials Data on Ti(HO)2 by Materials Project

Ti(OH)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.20 Å) and two longer (2.25 Å) Ti–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ti2+ and one H1+ atom.

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Materials Data on Ti(CrSi3)2 by Materials Project

Ti(CrSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.66 Å. Cr2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.66 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one Ti4+, four equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.71 Å.

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