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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiBr4 by Materials Project

TiBr4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tibr4 molecules. Ti4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Ti–Br bond lengths are 2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBr2 by Materials Project

TiBr2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiBr2 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded to six equivalent Br1- atoms to form edge-sharing TiBr6 octahedra. All Ti–Br bond lengths are 2.63 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBr4 by Materials Project

TiBr4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight tibr4 molecules. Ti4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Ti–Br bond lengths are 2.34 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBr3 by Materials Project

TiBr3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three TiBr3 sheets oriented in the (0, 0, 1) direction. Ti3+ is bonded to six equivalent Br1- atoms to form edge-sharing TiBr6 octahedra. All Ti–Br bond lengths are 2.59 Å. Br1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Br by Materials Project

Ti3Br is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a distorted see-saw-like geometry to four equivalent Br atoms. There are two shorter (2.84 Å) and two longer (3.00 Å) Ti–Br bond lengths. Br is bonded to twelve equivalent Ti atoms to form a mixture of face and corner-sharing BrTi12 cuboctahedra.

36 MATERIALS SCIENCE↗