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DOE OSTI2020

Materials Data on ZrTi2O by Materials Project

Ti2ZrO crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve equivalent Ti atoms to form distorted face-sharing ZrTi12 cuboctahedra. All Zr–Ti bond lengths are 3.05 Å. In the second Zr site, Zr is bonded in a hexagonal planar geometry to six equivalent O atoms. All Zr–O bond lengths are 2.69 Å. Ti is bonded in a single-bond geometry to three equivalent Zr and one O atom. The Ti–O bond length is 1.90 Å. O is bonded in a distorted linear geometry to three equivalent Zr and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2O by Materials Project

Ti2ZrO crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zr and four equivalent O atoms. Both Zr–Zr bond lengths are 3.03 Å. All Zr–O bond lengths are 2.38 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and twelve equivalent Ti atoms. There are four shorter (3.12 Å) and eight longer (3.18 Å) Zr–Ti bond lengths. Ti is bonded in a 2-coordinate geometry to three equivalent Zr and two equivalent O atoms. Both Ti–O bond lengths are 2.09 Å. O is bonded to two equivalent Zr and four equivalent Ti atoms to form a mixture of face and corner-sharing OZr2Ti4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2O by Materials Project

Ti2ZrO crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Ti2ZrO sheets oriented in the (0, 1, 0) direction. Zr is bonded in a linear geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.34 Å. Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.10 Å. O is bonded to two equivalent Zr and four equivalent Ti atoms to form a mixture of edge and corner-sharing OZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗