Materials Data on Na4B3Cl by Materials Project

Abstract

Na4B3Cl 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 four B1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing NaB4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–B bond lengths. Both Na–Cl bond lengths are 2.77 Å. In the second Na1+ site, Na1+ is bonded to five B1- and one Cl1- atom to form NaB5Cl octahedra that share corners with six equivalent NaB5Cl octahedra and edges with twelve NaB4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–B bond lengths are 2.77 Å. The Na–Cl bond length is 2.72 Å. In the third Na1+ site, Na1+ is bonded to four B1- and two equivalent Cl1- atoms to form NaB4Cl2 octahedra that share corners with six NaB4Cl2 octahedra and edges with twelve NaB5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–B bond lengths. Both Na–Cl bond lengths are 2.77 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to six Na1+ atoms to form BNa6 octahedra that share corners with six equivalent BNa6 octahedra, edges with four ClNa6 octahedra, and edges with eight BNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second B1- site, B1- is bonded to six Na1+ atoms to form BNa6 octahedra that share corners with two equivalent ClNa6 octahedra, corners with four equivalent BNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight equivalent BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 two equivalent BNa6 octahedra, corners with four equivalent ClNa6 octahedra, and edges with twelve BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BNa6 octahedra, corners with four equivalent ClNa6 octahedra, and edges with twelve BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Na bond lengths are 2.72 Å.