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94 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCrF5 by Materials Project

CrZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.55 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cr3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrF5 by Materials Project

CrF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CrF5 ribbons oriented in the (0, 0, 1) direction. Cr5+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Cr–F bond distances ranging from 1.75–1.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CrF6 by Materials Project

Ba2CrF6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.29 Å. Cr2+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 2.00–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cr2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cr2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrNF4 by Materials Project

(CrF4)2N2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of four ammonia molecules and one CrF4 sheet oriented in the (0, 0, 1) direction. In the CrF4 sheet, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.77 Å) and four longer (1.93 Å) Cr–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr3+ atom.

36 MATERIALS SCIENCE↗