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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCa4Si8H16O28F by Materials Project

(KCa4Si8(H4O7)4)2F2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrofluoric acid molecules and one KCa4Si8(H4O7)4 framework. In the KCa4Si8(H4O7)4 framework, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.64 Å. Ca2+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Ca–H bond lengths are 2.36 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. Si4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–2.01 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. The H–H bond length is 0.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa4Si8H16O28F by Materials Project

KCa4Si8H16O28F crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 3.00 Å. Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four equivalent SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. The Ca–F bond length is 2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. F1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa4Si8H16O28F by Materials Project

(KCa4Si8(H4O7)4)2F2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrofluoric acid molecules and one KCa4Si8(H4O7)4 framework. In the KCa4Si8(H4O7)4 framework, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.71 Å. Ca2+ is bonded in a 2-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Ca–H bond lengths are 2.42 Å. There are two shorter (2.19 Å) and two longer (2.60 Å) Ca–O bond lengths. Si4+ is bonded to five O2- atoms to form distorted corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.92 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. The H–H bond length is 0.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗