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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2BrCl by Materials Project

KCl(KBr) is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.32 Å. All K–Cl bond lengths are 3.22 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six equivalent K1+ atoms to form ClK6 octahedra that share corners with six equivalent BrK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5BrCl4 by Materials Project

K5BrCl4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.22 Å) and three longer (3.23 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.23 Å. In the third K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All K–Br bond lengths are 3.29 Å. All K–Cl bond lengths are 3.19 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Cl1- site, Cl1- is bonded to six K1+ atoms to form a mixture of edge and corner-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Br4Cl by Materials Project

K5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of edge and corner-sharing KBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of K–Br bond distances ranging from 3.32–3.36 Å. The K–Cl bond length is 3.27 Å. In the second K1+ site, K1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All K–Br bond lengths are 3.32 Å. Both K–Cl bond lengths are 3.33 Å. Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share a cornercorner with one ClK6 octahedra, corners with five equivalent BrK6 octahedra, edges with three equivalent ClK6 octahedra, and edges with nine equivalent BrK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with two equivalent ClK6 octahedra, corners with four equivalent BrK6 octahedra, and edges with twelve equivalent BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BrCl2 by Materials Project

K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent KBr3Cl3 octahedra and edges with twelve KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.31 Å. All K–Cl bond lengths are 3.21 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗