Materials Data on KCa3Mg3Al(SiO3)8 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753890· OSTI ID:1753890

KCa3Mg3Al(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.76 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–2.06 Å. There are four 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 33–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ 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: 1753890
• Report Number(s): mp-1223597
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-K-Mg-O-Si
KCa3Mg3Al(SiO3)8
crystal structure