Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ca-H-K-Mg-O-Si”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Ca2Mg10Si16(HO12)4 by Materials Project

K3Ca2Mg10Si16(HO12)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.39–2.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.34–2.77 Å. Ca is bonded in a 7-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.23–2.42 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.07 Å. There are a spread of Mg–O bond distances ranging from 1.89–2.34 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.40 Å. In the third Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.48 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the sixth Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.68–1.94 Å. In the seventh Si site, Si is bonded in a see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.69–1.82 Å. In the eighth Si site, Si is bonded to one H and four O atoms to form distorted SiHO4 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. The Si–H bond length is 1.61 Å. There are a spread of Si–O bond distances ranging from 1.68–1.76 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Ca, one Si, and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one O atom. The O–O bond length is 1.39 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CaMg5Si8(HO12)2 by Materials Project

K2CaMg5Si8(HO12)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to one H1+ and ten O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.70–3.27 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.87 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.83 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There is two shorter (1.61 Å) and two longer (1.71 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Mg2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Mg2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗