Materials Data on K5C4Br by Materials Project
K5C4Br is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.19 Å. The K–Br bond length is 3.30 Å. In the second K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.18 Å. The K–Br bond length is 3.29 Å. In the third K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.20 Å. The K–Br bond length is 3.28 Å. In the fourth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.18 Å. The K–Br bond length is 3.26 Å. In the fifth K1+ site, K1+ is bonded to four C1- and two Br1- atoms to form a mixture of edge and corner-sharing KC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–C bond distances ranging from 3.15–3.18 Å. Both K–Br bond lengths are 3.17 Å. In the sixth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.17 Å. The K–Br bond length is 3.30 Å. In the seventh K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.19 Å. The K–Br bond length is 3.28 Å. In the eighth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.17 Å. The K–Br bond length is 3.28 Å. In the ninth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.17 Å. The K–Br bond length is 3.27 Å. In the tenth K1+ site, K1+ is bonded to four C1- and two Br1- atoms to form a mixture of edge and corner-sharing KC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–C bond distances ranging from 3.15–3.18 Å. Both K–Br bond lengths are 3.17 Å. There are eight inequivalent C1- sites. In the first C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share corners with two equivalent BrK6 octahedra, corners with four CK6 octahedra, and edges with twelve CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Br1- site, Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share corners with two equivalent BrK6 octahedra, corners with four CK6 octahedra, and edges with twelve CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.