Materials Data on LaSeO3F by Materials Project
LaSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.46–2.83 Å. There are a spread of La–F bond distances ranging from 2.50–2.61 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to three O2- and six F1- atoms. There are a spread of La–O bond distances ranging from 2.54–2.82 Å. There are a spread of La–F bond distances ranging from 2.40–2.65 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.84 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Se4+, and one F1- atom. The O–F bond length is 2.65 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three La3+ and one O2- atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three La3+ atoms.