DOE OSTI2020
ZrO2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one ZrO2 sheet oriented in the (0, 0, 1) direction. there are twenty-four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.51 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. In the sixth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.44 Å. In the seventh Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.11 Å) and four longer (2.37 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the ninth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.47 Å. In the tenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.50 Å. In the twelfth 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 1.97–2.40 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.03–2.51 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.41 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.44 Å. In the seventeenth 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 2.07–2.38 Å. In the eighteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.37 Å. In the nineteenth 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 2.05–2.38 Å. In the twentieth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the twenty-first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.50 Å. In the twenty-second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the twenty-third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.55 Å. In the twenty-fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one O2- atom. The O–O bond length is 1.34 Å. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the thirty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fortieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.