Materials Data on La7(IO6)3 by Materials Project

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

DOI:https://doi.org/10.17188/1709382· OSTI ID:1709382

La7(O6I)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.62 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.63 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.62 Å. In the fourth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the fifth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the sixth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.98 Å. In the second O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.98 Å. In the third O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.99 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.84 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.80 Å. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.82 Å. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the second I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the third I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms.

• 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: 1709382
• Report Number(s): mp-1197276
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-La-O
La7(IO6)3
crystal structure