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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3PrF9 by Materials Project

Ba3PrF9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.81 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.41–2.65 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Pr tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to three equivalent Ba2+ and one Pr3+ atom to form distorted FBa3Pr tetrahedra that share corners with thirteen FBa3Pr tetrahedra and edges with three equivalent FBa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Pr tetrahedra. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Pr3+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Pr3+ atom. In the ninth F1- site, F1- is bonded to three equivalent Ba2+ and one Pr3+ atom to form a mixture of distorted edge and corner-sharing FBa3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PrF7 by Materials Project

Ba2PrF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.68–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.83 Å. Pr3+ is bonded to seven F1- atoms to form distorted corner-sharing PrF7 pentagonal bipyramids. There are a spread of Pr–F bond distances ranging from 2.35–2.40 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Pr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Pr3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Pr3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗