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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Y2F12 by Materials Project

Ba3Y2F12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with five equivalent BaF12 cuboctahedra, edges with four equivalent YF7 pentagonal bipyramids, and faces with two equivalent YF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.87–2.98 Å. Y3+ is bonded to seven F1- atoms to form distorted YF7 pentagonal bipyramids that share edges with four equivalent BaF12 cuboctahedra, an edgeedge with one YF7 pentagonal bipyramid, and faces with two equivalent BaF12 cuboctahedra. There are a spread of Y–F bond distances ranging from 2.22–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing FBa2Y2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2F12 by Materials Project

Ba3Y2F12 crystallizes in the monoclinic P2_1/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 eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.25 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.29 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Y3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗