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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2YF7 by Materials Project

Ba2YF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.92 Å. Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.28–2.54 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YF7 by Materials Project

Ba2YF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.14 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 2.61–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.81 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.22 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.17–2.24 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ and one Y3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YF7 by Materials Project

Ba2YF7 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 to seven F1- atoms to form BaF7 pentagonal bipyramids that share corners with three equivalent YF6 octahedra, corners with two equivalent BaF7 pentagonal bipyramids, and an edgeedge with one YF6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ba–F bond distances ranging from 2.64–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.80 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with three equivalent BaF7 pentagonal bipyramids and an edgeedge with one BaF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.17–2.21 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. 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 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YF7 by Materials Project

Ba2YF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.66–2.87 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 2.65–2.88 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the third F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗