SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Zr(O4Cl)4 is alpha oxygen structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded to eight O atoms to form distorted ZrO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the third O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the tenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the eleventh O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fifteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid.
Zr(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.46 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Zr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fifth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cl atom. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.86 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.57 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.56 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Zr and one O atom. The O–O bond length is 1.99 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two O and one Cl atom. The O–Cl bond length is 1.91 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.