Materials Data on Ba6Fe14Cu11S27 by Materials Project

Abstract

Ba6Fe14Cu11S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.32 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.37 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.34 Å. There are fourteen inequivalent Fe+2.21+ sites. In the first Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the second Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.29–2.37 Å. In the third Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.36 Å. In the fourth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.36 Å. In the fifth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.37 Å. In the sixth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.33–2.35 Å. In the seventh Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.29–2.37 Å. In the eighth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.30–2.36 Å. In the ninth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–S bond distances ranging from 2.33–2.36 Å. In the tenth Fe+2.21+ site, Fe+2.21+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eleven CuS4 tetrahedra and corners with thirteen FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.42 Å. In the eleventh Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.30–2.35 Å. In the twelfth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. In the thirteenth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the fourteenth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are eleven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, and edges with three FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.28–2.37 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ba2+ atoms to form face-sharing SBa6 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two Fe+2.21+, and two Cu1+ atoms. In the third S2- site, S2- is bonded to three Ba2+, two Fe+2.21+, and one Cu1+ atom to form distorted SBa3Fe2Cu octahedra that share corners with three SBa3Fe2Cu octahedra, edges with three SBa3Fe3 octahedra, and a faceface with one SBa6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. In the fourth S2- site, S2- is bonded to three Ba2+ and three Fe+2.21+ atoms to form distorted SBa3Fe3 octahedra that share corners with three SBa3Fe2Cu octahedra, edges with three SBa3Fe2Cu octahedra, and a faceface with one SBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the fifth S2- site, S2- is bonded to three Ba2+, two Fe+2.21+, and one C