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Title: Materials Data on LaTi2Al9O19 by Materials Project

Abstract

LaTi2Al9O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two equivalent LaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of La–O bond distances ranging from 2.57–2.98 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with six AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three equivalentmore » AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. There are ten inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent AlO4 tetrahedra, and edges with seven AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.91 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Al–O bond distances ranging from 1.80–2.14 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one LaO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, edges with three AlO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–17°. There is four shorter (1.89 Å) and two longer (2.04 Å) Al–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent La3+, one Ti4+, and one Al3+ atom. In the fifteenth O2- site, O2- is bonded to four Al3+ atoms to form edge-sharing OAl4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Ti4+, and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1197399
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LaTi2Al9O19; Al-La-O-Ti
OSTI Identifier:
1686594
DOI:
https://doi.org/10.17188/1686594

Citation Formats

The Materials Project. Materials Data on LaTi2Al9O19 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686594.
The Materials Project. Materials Data on LaTi2Al9O19 by Materials Project. United States. doi:https://doi.org/10.17188/1686594
The Materials Project. 2019. "Materials Data on LaTi2Al9O19 by Materials Project". United States. doi:https://doi.org/10.17188/1686594. https://www.osti.gov/servlets/purl/1686594. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686594,
title = {Materials Data on LaTi2Al9O19 by Materials Project},
author = {The Materials Project},
abstractNote = {LaTi2Al9O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two equivalent LaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of La–O bond distances ranging from 2.57–2.98 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with six AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. There are ten inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent AlO4 tetrahedra, and edges with seven AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.91 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Al–O bond distances ranging from 1.80–2.14 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one LaO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, edges with three AlO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–17°. There is four shorter (1.89 Å) and two longer (2.04 Å) Al–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent La3+, one Ti4+, and one Al3+ atom. In the fifteenth O2- site, O2- is bonded to four Al3+ atoms to form edge-sharing OAl4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Ti4+, and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms.},
doi = {10.17188/1686594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}