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DOE OSTI2020

Materials Data on BaClF by Materials Project

BaFCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are one shorter (3.24 Å) and four longer (3.34 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.69 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7(ClF6)2 by Materials Project

Ba7F12Cl2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.41 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.36 Å. There are a spread of Ba–F bond distances ranging from 2.63–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.59 Å) and six longer (2.92 Å) Ba–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa5 square pyramids, corners with twelve FBa4 tetrahedra, edges with three equivalent FBa5 square pyramids, edges with nine FBa4 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.47 Å. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Ba2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with ten FBa4 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, an edgeedge with one FBa5 square pyramid, and edges with four FBa4Cl2 tetrahedra. In the second F1- site, F1- is bonded to five Ba2+ atoms to form distorted FBa5 square pyramids that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with eight FBa4 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa5 square pyramids, and edges with seven FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent FBa5 square pyramids, corners with twelve FBa4 tetrahedra, edges with two equivalent ClBa6F6 cuboctahedra, edges with two equivalent FBa5 square pyramids, edges with five FBa4 tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with two equivalent FBa5 square pyramids, corners with ten FBa4 tetrahedra, edges with four equivalent FBa5 square pyramids, and edges with three FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Cl5F19 by Materials Project

Ba12F19Cl5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.54–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.37 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.45–3.53 Å. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ and six equivalent Cl1- atoms. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa4Cl2 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 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ClF3 by Materials Project

Ba2ClF3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to three equivalent Cl1- and seven F1- atoms. All Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.00 Å. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with twelve equivalent FBa6 octahedra, corners with twelve equivalent FBa4 trigonal pyramids, edges with six equivalent ClBa6 octahedra, edges with six equivalent FBa4 trigonal pyramids, and faces with two equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Ba2+ atoms to form distorted FBa6 octahedra that share corners with twelve equivalent ClBa6 octahedra, corners with six equivalent FBa4 trigonal pyramids, edges with six equivalent FBa6 octahedra, faces with two equivalent ClBa6 octahedra, and faces with six equivalent FBa4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 trigonal pyramids that share corners with three equivalent FBa6 octahedra, corners with six equivalent ClBa6 octahedra, corners with six equivalent FBa4 trigonal pyramids, edges with three equivalent ClBa6 octahedra, edges with three equivalent FBa4 trigonal pyramids, and faces with three equivalent FBa6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cl2F by Materials Project

Ba2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2Cl2F cluster. Ba is bonded in a linear geometry to one Cl and one F atom. The Ba–Cl bond length is 2.72 Å. The Ba–F bond length is 2.50 Å. Cl is bonded in a single-bond geometry to one Ba atom. F is bonded in a linear geometry to two equivalent Ba atoms.

36 MATERIALS SCIENCE↗