Title: Materials Data on Al10Ge2O19 by Materials Project

Abstract

Al10Ge2O19 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, corners with seven AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.05 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.73–1.89 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with onemore » AlO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Al–O bond distances ranging from 1.78–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Al–O bond distances ranging from 1.71–1.87 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Al–O bond distances ranging from 1.73–1.85 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Al–O bond distances ranging from 1.70–1.85 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, corners with five AlO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ge–O bond distances ranging from 1.79–2.15 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Al3+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-28499

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Al10Ge2O19; Al-Ge-O

OSTI Identifier:

1202593

DOI:

https://doi.org/10.17188/1202593