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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2BrCl by Materials Project

Na2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.89 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent BrNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BrCl2 by Materials Project

Na3BrCl2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one Br1- and five equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBrCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Na–Br bond length is 2.97 Å. There are one shorter (2.84 Å) and four longer (2.92 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.92 Å. Both Na–Cl bond lengths are 2.93 Å. In the third Na1+ site, Na1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.92 Å. Both Na–Cl bond lengths are 2.93 Å. Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share corners with two equivalent ClNa6 octahedra, corners with four equivalent BrNa6 octahedra, edges with four equivalent BrNa6 octahedra, and edges with eight equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share a cornercorner with one BrNa6 octahedra, corners with five equivalent ClNa6 octahedra, edges with four equivalent BrNa6 octahedra, and edges with eight equivalent ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Br4Cl by Materials Project

Na5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing NaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.99 Å. In the second Na1+ site, Na1+ is bonded to five Br1- and one Cl1- atom to form a mixture of edge and corner-sharing NaBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.99 Å) and one longer (3.01 Å) Na–Br bond lengths. The Na–Cl bond length is 2.96 Å. In the third Na1+ site, Na1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form NaBr2Cl4 octahedra that share corners with six NaBr6 octahedra and edges with twelve NaBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.99 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing NaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.99 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share corners with six BrNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight BrNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Br1- site, Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share a cornercorner with one ClNa6 octahedra, corners with five BrNa6 octahedra, and edges with twelve BrNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BrNa6 octahedra, corners with four equivalent ClNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight equivalent BrNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BrCl2 by Materials Project

Na3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaBr3Cl3 octahedra and edges with twelve NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.89 Å. In the second Na1+ site, Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing NaBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.96 Å. All Na–Cl bond lengths are 2.88 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with three equivalent BrNa6 octahedra, corners with three equivalent ClNa6 octahedra, edges with three equivalent BrNa6 octahedra, and edges with nine equivalent ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5BrCl4 by Materials Project

Na5BrCl4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.87 Å) and three longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.88 Å. In the third Na1+ site, Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–Br bond lengths are 2.93 Å. All Na–Cl bond lengths are 2.85 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 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 Na1+ atoms to form ClNa6 octahedra that share corners with three equivalent BrNa6 octahedra, corners with three equivalent ClNa6 octahedra, edges with three equivalent BrNa6 octahedra, and edges with nine ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge and corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗