Materials Data on NaCaAlH2OF6 by Materials Project

Abstract

NaCaAlH2OF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.69 Å. Ca2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.50 Å) and one longer (2.55 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.33–2.50 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom.