Materials Data on CaAs3F15 by Materials Project

Abstract

CaAs3F15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.35–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.35–2.52 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.70 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.52 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.52 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.50 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.51 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.53 Å. There are twenty-two 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 an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. In the fourth 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 1.74–1.80 Å. In the fifth As+4.33+ site, As+4.33+ is bonded in an L-shaped geometry to two F1- atoms. Both As–F bond lengths are 1.75 Å. In the sixth As+4.33+ site, As+4.33+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. In the seventh As+4.33+ site, As+4.33+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. In the eighth As+4.33+ site, As+4.33+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. In the ninth 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 1.74–1.80 Å. In the tenth 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 eleventh 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 1.74–1.80 Å. In the twelfth 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 1.75–1.80 Å. In the thirteenth 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 1.73–1.82 Å. In the fourteenth 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 fifteenth 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 1.73–1.82 Å. In the sixteenth 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 1.74–1.80 Å. In the seventeenth As+4.33+ site, As+4.33+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.82–1.92 Å. In the eighteenth As+4.33+ site, As+4.33+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. In the nineteenth 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 1.73–1.82 Å. In the twentieth 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 1.73–1.81 Å. In the twenty-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 1.74–1.80 Å. In the twenty-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 1.74–1.80 Å. There are one hundred and nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to 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 single-bond geometry to 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 linear geometry to one Ca2+ and 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 distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As+4.33+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As+4.33+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and one As+4.33+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the thirtieth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the thirty-first F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the thirty-second F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and one As+4.33+ atom. In the thirty-third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the thirty-seventh F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the thirty-eighth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fortieth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the forty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the forty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the forty-third F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the forty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As+4.33+ atom. In the forty-fifth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the forty-sixth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the forty-seventh F1- site, F1- is bonded in a linear geometry to one Ca2+ and one As+4.33+ atom. In the forty-eighth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the forty-ninth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fiftieth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-first F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-second F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-third F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-fourth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-fifth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-sixth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-seventh F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-eighth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the fifty-ninth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixtieth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-first F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-second F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-third F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-fourth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-fifth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-sixth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-seventh F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-eighth F1- site, F1- is bonded in a single-bond geometry to one As+4.33+ atom. In the sixty-ninth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one As+4.33+ atom. In the seve