Materials Data on CaAgF5 by Materials Project

Abstract

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.