Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “As-Ca-F”

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.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAs2F12 by Materials Project

Ca(AsF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AsF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AsF6 octahedra. There are eight shorter (2.64 Å) and four longer (2.69 Å) Ca–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of As–F bond distances ranging from 1.72–1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAs3F15 by Materials Project

CaAs3F15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.47 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the second As+4.33+ site, As+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the third As+4.33+ site, As+4.33+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.74 Å) and two longer (1.80 Å) As–F bond length. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom.

36 MATERIALS SCIENCE↗