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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAgF5 by Materials Project

CaAgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Ca–F bond distances ranging from 2.20–2.50 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ag–F bond distances ranging from 2.04–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on CaAgF5 by Materials Project

CaAgF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 1.85–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 1.85–2.87 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 1.93–2.58 Å. In the second Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.03–2.61 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two Ag3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two Ag3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a distorted L-shaped geometry to two Ca2+ and one Ag3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and one Ag3+ atom. In the seventh F1- site, F1- is bonded in a distorted L-shaped geometry to two Ca2+ and one Ag3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and one Ag3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and one Ag3+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗