Title: Materials Data on Fe13Si2(SbO14)2 by Materials Project

Abstract

Fe13Si2(SbO14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Fe+2.92+ sites. In the first Fe+2.92+ site, Fe+2.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.65–2.46 Å. In the second Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 1.85–2.26 Å. In the third Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 1.66–2.37 Å. In the fourth Fe+2.92+ site, Fe+2.92+ is bonded in a 5-coordinate geometry tomore » five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.65–2.49 Å. In the fifth Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Fe–O bond distances ranging from 1.85–2.24 Å. In the sixth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO5 trigonal bipyramid, edges with three FeO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.32 Å. In the seventh Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three SiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Fe–O bond distances ranging from 1.93–2.32 Å. In the eighth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, edges with two SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. In the ninth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.22 Å. In the tenth Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three SiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Fe–O bond distances ranging from 1.93–2.33 Å. In the eleventh Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Fe–O bond distances ranging from 1.66–2.34 Å. In the twelfth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.23 Å. In the thirteenth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO5 trigonal bipyramid, edges with three FeO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with seven FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with seven FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three FeO5 trigonal bipyramids and edges with six FeO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three FeO5 trigonal bipyramids and edges with six FeO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.92+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Fe+2.92+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.92+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Fe+2.92+ and one Si4+ atom to form distorted OFe3Si tetrahedra that share corners with five OFe3Sb tetrahedra and edges with three OFe3Si tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.92+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.92+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe+2.92+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe+2.92+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded to three Fe+2.92+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OFe3Si tetrahedra. In the tenth O2- site, O2- is bonded to three Fe+2.92+ and one Sb5+ atom to form OFe3Sb tetrahedra that share corners with five OFe3Sb tetrahedra and edges with two OFe3Si tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.92+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.92+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe+2.92+ and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded to three Fe+2.92+ and one Sb5+ atom to form distorted OFe3Sb tetrahedra that share corners with five OFe3Sb tetrahedra and edges with two OFe3Si tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.92+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.92+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to three Fe+2.92+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OFe3Sb tetrahedra. In the eighteenth O2- site, O2- is bonded to three Fe+2.92+ and one Sb5+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe+2.92+ and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.92+ and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.92+ and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.92+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.92+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.92+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.92+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.92+ and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.92+ atom.« less

Authors:

The Materials Project

Publication Date:

Mon Aug 03 00:00:00 EDT 2020

Other Number(s):

mvc-9418

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Fe13Si2(SbO14)2; Fe-O-Sb-Si

OSTI Identifier:

1323629

DOI:

https://doi.org/10.17188/1323629