DOI: 10.17188/1700779
title: Materials Data on Ca4AlSiH24SO16F13 by Materials Project

description: Ca4AlSiH24O12F13SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four sulfuric acid molecules and one Ca4AlSiH24O12F13 framework. In the Ca4AlSiH24O12F13 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.44 Å. There are a spread of Ca–F bond distances ranging from 2.27–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.44 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.51 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.82 Å) and four longer (1.83 Å) Al–F bond length. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. There are twelve 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to four Ca2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom.