Materials Data on PrHfO4 by Materials Project

Abstract

PrHfO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.69 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.69 Å. In the third Pr4+ site, Pr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.72 Å. In the fourth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.68 Å. In the fifth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.70 Å. In the sixth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.68 Å. In the seventh Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.69 Å. In the eighth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.66 Å. There are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.57 Å. In the third Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.56 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.53 Å. In the fifth Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.47 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.55 Å. In the seventh Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.48 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.52 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the second O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the ninth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the thirteenth O2- site, O2- is bonded to four Pr4+ atoms to form OPr4 tetrahedra that share corners with nine OPr4 tetrahedra and edges with two OPr2Hf2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the fifteenth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the seventeenth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the nineteenth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr2Hf2 tetrahedra and edges with three OPr4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-first O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with ten OPr2Hf2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr2Hf2 tetrahedra and edges with three OPr4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Pr4+ atoms to form OPr4 tetrahedra that share corners with nine OPr4 tetrahedra and edges with two OPr2Hf2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the thirty-first O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms.