Materials Data on Ca2Al(SiO3)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1739216· OSTI ID:1739216

Ca2Al(SiO3)4 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.78 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.84 Å) and four longer (2.00 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.60 Å) and two longer (1.71 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al 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: 1739216
• Report Number(s): mp-1214160
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-O-Si
Ca2Al(SiO3)4
crystal structure