Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ba-Br-Cl-F”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba7BrClF12 by Materials Project

Ba7BrClF12 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 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.57 Å) and six longer (2.95 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.38 Å. There are a spread of Ba–F bond distances ranging from 2.64–3.01 Å. Br1- is bonded in a 12-coordinate geometry to six equivalent Ba2+ and six equivalent F1- atoms. All Br–F bond lengths are 3.54 Å. 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 FBa4Br2 tetrahedra, edges with three equivalent FBa5 square pyramids, edges with nine FBa4Br2 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.47 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form distorted FBa4Br2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with ten FBa4Br2 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, an edgeedge with one FBa5 square pyramid, edges with six FBa4Br2 tetrahedra, and faces with two equivalent FBa4Br2 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 FBa4Br2 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa5 square pyramids, and edges with seven FBa4Br2 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 FBa4Br2 tetrahedra, edges with two equivalent ClBa6F6 cuboctahedra, edges with two equivalent FBa5 square pyramids, edges with five FBa4Br2 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 FBa4Br2 tetrahedra, edges with four equivalent FBa5 square pyramids, and edges with three FBa4Br2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Br3Cl2F19 by Materials Project

Ba12Br3Cl2F19 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.48 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.50 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.55–2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two equivalent Br1-, two equivalent Cl1-, and five F1- atoms. Both Ba–Br bond lengths are 3.47 Å. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.56–2.77 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Br–F bond distances ranging from 3.49–3.53 Å. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and nine F1- atoms. There are a spread of Br–F bond distances ranging from 3.55–3.62 Å. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.48–3.53 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4Br3 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4BrCl2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and three Br1- atoms to form distorted FBa4Br3 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4Br3 tetrahedra, and faces with five FBa4Br2 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 in a 5-coordinate geometry to five Ba2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+, two equivalent Br1-, and four equivalent Cl1- atoms. In the seventh F1- site, F1- is bonded to four Ba2+, one Br1-, and one Cl1- atom to form a mixture of face and corner-sharing FBa4BrCl tetrahedra. In the eighth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra. In the ninth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4Br3 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the tenth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the eleventh F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra.

36 MATERIALS SCIENCE↗