Materials Data on CaTaF7 by Materials Project
CaTaF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.24–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.58 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 2.31–2.65 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.93–2.05 Å. In the second Ta5+ site, Ta5+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.93–2.04 Å. There are twenty-one inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Ta5+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Ta5+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Ta5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Ta5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Ta5+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ta5+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the twentieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the twenty-first F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom.