DOI: 10.17188/1263281
title: Materials Data on Fe6Ni9S20 by Materials Project

description: Fe6Ni9S20 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS6 octahedra and corners with eight NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–S bond distances ranging from 1.98–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.03–2.49 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.06–2.50 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.04–2.50 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.01–2.58 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.05–2.50 Å. In the seventh Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.05–2.52 Å. In the eighth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.02–2.56 Å. In the ninth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.04–2.50 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.00–2.59 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.00–2.52 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.01–2.54 Å. There are eighteen inequivalent Ni+2.44+ sites. In the first Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six FeS6 octahedra and corners with six NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ni–S bond distances ranging from 2.04–2.32 Å. In the second Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.07–2.56 Å. In the third Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Ni–S bond distances ranging from 2.00–2.30 Å. In the fourth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with two NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.05–2.58 Å. In the fifth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five FeS6 octahedra and corners with seven NiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Ni–S bond distances ranging from 2.04–2.31 Å. In the sixth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form distorted NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.57 Å. In the seventh Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ni–S bond distances ranging from 2.05–2.32 Å. In the eighth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.50 Å. In the ninth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ni–S bond distances ranging from 2.06–2.32 Å. In the tenth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Ni–S bond distances ranging from 1.99–2.30 Å. In the eleventh Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra and edges with six FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.53 Å. In the twelfth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Ni–S bond distances ranging from 2.01–2.31 Å. In the thirteenth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form distorted NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.55 Å. In the fourteenth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.05–2.51 Å. In the fifteenth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Ni–S bond distances ranging from 2.05–2.31 Å. In the sixteenth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.07–2.55 Å. In the seventeenth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, an edgeedge with one NiS6 octahedra, and edges with five FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.53 Å. In the eighteenth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six FeS6 octahedra and corners with six NiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ni–S bond distances ranging from 2.04–2.33 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.44+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni+2.44+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni+2.44+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni+2.44+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Fe3+ and three Ni+2.44+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni+2.44+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Fe3+ and three Ni+2.44+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.44+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni+2.44+ atom. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one Fe3+ and three Ni+2.44+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two