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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Eu3B2(O2F)3 by Materials Project

Eu3(BO3)2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.77 Å. There are one shorter (2.30 Å) and one longer (2.52 Å) Eu–F bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. All Eu–O bond lengths are 2.45 Å. There are a spread of Eu–F bond distances ranging from 2.39–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Eu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Eu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5B3O9F by Materials Project

Eu5B3O9F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.45–2.76 Å. The Eu–F bond length is 2.43 Å. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.47–3.07 Å. In the third Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.51–2.83 Å. The Eu–F bond length is 2.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu4B4O11F2 by Materials Project

Eu4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.41–2.84 Å. The Eu–F bond length is 2.48 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.52 Å. There are a spread of Eu–F bond distances ranging from 2.53–2.83 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Eu3+ atoms.

36 MATERIALS SCIENCE↗