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All sourcesNASA NTRSDOE OSTI
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 ZrTiO4 by Materials Project

ZrTiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with eight TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four TiO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zr–O bond distances ranging from 2.04–2.23 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four ZrO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four ZrO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2O6 by Materials Project

ZrTi2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–O bond distances ranging from 2.05–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zr–O bond distances ranging from 2.04–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiO4 by Materials Project

ZrTiO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiO3 by Materials Project

ZrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr2+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Zr–O bond lengths are 2.73 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗