Materials Data on Ca4AlSiH24SO16F13 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1700779· OSTI ID:1700779

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1700779
• Report Number(s): mp-1228916
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-F-H-O-S-Si
Ca4AlSiH24SO16F13
crystal structure