Materials Data on Ca4Al6O13 by Materials Project

Dataset · Thu Mar 20 04:00:00 EDT 2014

DOI:https://doi.org/10.17188/1283545· OSTI ID:1283545

Ca4Al6O13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.93 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.89 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, and edges with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Al–O bond distances ranging from 1.75–2.04 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with four AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the fourth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. In the sixth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Al–O bond distances ranging from 1.78–1.98 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Al–O bond distances ranging from 1.87–2.08 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded to four Ca2+ and two Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two OCa4Al2 octahedra, corners with two equivalent OCaAl3 tetrahedra, edges with two OCa4Al2 octahedra, and faces with four OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to four Ca2+ and two Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two OCa4Al2 octahedra, corners with two equivalent OCaAl3 tetrahedra, edges with two OCa4Al2 octahedra, and faces with four OCa4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 tetrahedra that share corners with four OCa4Al2 octahedra and corners with three OCaAl3 tetrahedra. The corner-sharing octahedra tilt angles range from 35–67°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded to four Ca2+ and two Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two OCa4Al2 octahedra, corners with two equivalent OCaAl3 tetrahedra, edges with two OCa4Al2 octahedra, and faces with four OCa4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded to four Ca2+ and two Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two OCa4Al2 octahedra, corners with two equivalent OCaAl3 tetrahedra, edges with two OCa4Al2 octahedra, and faces with four OCa4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 tetrahedra that share corners with four OCa4Al2 octahedra and corners with three OCaAl3 tetrahedra. The corner-sharing octahedra tilt angles range from 33–68°.

• 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: 1283545
• Report Number(s): mp-680193
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-O
Ca4Al6O13
crystal structure