Materials Data on Ca2Al4Si8O33 by Materials Project

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

DOI:https://doi.org/10.17188/1742282· OSTI ID:1742282

(CaAl2Si4O15)4(O2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of six water molecules and one CaAl2Si4O15 framework. In the CaAl2Si4O15 framework, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.57 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si 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: 1742282
• Report Number(s): mp-1200127
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-O-Si
Ca2Al4Si8O33
crystal structure