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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Zn2B3O9F by Materials Project

Ba3Zn2B3O9F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. There are one shorter (2.62 Å) and one longer (2.69 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. The Ba–F bond length is 2.79 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–1.99 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 is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. 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 1.38–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to four Ba2+ atoms to form distorted corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Zn2B4(O6F)2 by Materials Project

Ba5Zn2B4(O6F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. The Ba–F bond length is 2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.21 Å. There are one shorter (2.63 Å) and one longer (2.66 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. Both Ba–F bond lengths are 2.66 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.01 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 are a spread of B–O bond distances ranging from 1.39–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to four Ba2+ atoms to form distorted corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnBO3F by Materials Project

BaZnBO3F crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–F bond lengths are 2.96 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form corner-sharing ZnO3F2 trigonal bipyramids. All Zn–O bond lengths are 1.98 Å. Both Zn–F bond lengths are 2.18 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent Ba2+ and two equivalent Zn2+ atoms to form distorted corner-sharing FBa3Zn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗