Title: Materials Data on Mn13Si2(SbO14)2 by Materials Project

Abstract

Mn13Si2(SbO14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Mn+2.92+ sites. In the first Mn+2.92+ site, Mn+2.92+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Mn–O bond distances ranging from 1.68–2.40 Å. In the second Mn+2.92+ site, Mn+2.92+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with three SiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Mn–O bond distances ranging from 1.97–2.30 Å. In the third Mn+2.92+ site, Mn+2.92+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent MnO5 trigonalmore » bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Mn–O bond distances ranging from 1.69–2.39 Å. In the fourth Mn+2.92+ site, Mn+2.92+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Mn–O bond distances ranging from 1.69–2.44 Å. In the fifth Mn+2.92+ site, Mn+2.92+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with three SiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Mn–O bond distances ranging from 1.98–2.30 Å. In the sixth Mn+2.92+ site, Mn+2.92+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two MnO5 trigonal bipyramids, edges with three MnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. In the seventh Mn+2.92+ site, Mn+2.92+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with three SiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the eighth Mn+2.92+ site, Mn+2.92+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, edges with two SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.26–2.29 Å. In the ninth Mn+2.92+ site, Mn+2.92+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the tenth Mn+2.92+ site, Mn+2.92+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with three SiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. In the eleventh Mn+2.92+ site, Mn+2.92+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Mn–O bond distances ranging from 1.69–2.35 Å. In the twelfth Mn+2.92+ site, Mn+2.92+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. In the thirteenth Mn+2.92+ site, Mn+2.92+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two MnO5 trigonal bipyramids, edges with three MnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 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 MnO6 octahedra and corners with eight MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–66°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with eight MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Si–O bond distances ranging from 1.63–1.67 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 four MnO5 trigonal bipyramids and edges with six MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four MnO5 trigonal bipyramids and edges with six MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+2.92+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn+2.92+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.92+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Mn+2.92+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with four OMn3Sb tetrahedra, a cornercorner with one OMn3Si trigonal pyramid, edges with two OMn3Sb tetrahedra, and an edgeedge with one OMn3Si trigonal pyramid. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn+2.92+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+2.92+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+2.92+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.92+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded to three Mn+2.92+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with four OMn3Sb tetrahedra, a cornercorner with one OMn3Si trigonal pyramid, edges with two OMn3Sb tetrahedra, and an edgeedge with one OMn3Si trigonal pyramid. In the tenth O2- site, O2- is bonded to three Mn+2.92+ and one Sb5+ atom to form distorted OMn3Sb tetrahedra that share corners with three OMn3Sb tetrahedra, corners with two equivalent OMn3Si trigonal pyramids, an edgeedge with one OMn3Sb tetrahedra, and an edgeedge with one OMn3Si trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.92+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+2.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.92+ and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded to three Mn+2.92+ and one Sb5+ atom to form distorted OMn3Sb tetrahedra that share corners with three OMn3Sb tetrahedra, corners with two equivalent OMn3Si trigonal pyramids, an edgeedge with one OMn3Sb tetrahedra, and an edgeedge with one OMn3Si trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.92+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.92+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to three Mn+2.92+ and one Sb5+ atom to form distorted OMn3Sb tetrahedra that share corners with three OMn3Sb tetrahedra, corners with two equivalent OMn3Si trigonal pyramids, an edgeedge with one OMn3Sb tetrahedra, and an edgeedge with one OMn3Si trigonal pyramid. In the eighteenth O2- site, O2- is bonded to three Mn+2.92+ and one Sb5+ atom to form distorted OMn3Sb tetrahedra that share corners with three OMn3Sb tetrahedra, corners with two equivalent OMn3Si trigonal pyramids, an edgeedge with one OMn3Sb tetrahedra, and an edgeedge with one OMn3Si trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+2.92+ and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.92+ and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.92+ and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.92+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.92+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Mn+2.92+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.92+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.92+ and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+2.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Mn+2.92+ atom.« less

Authors:

The Materials Project

Publication Date:

Mon Nov 18 00:00:00 EST 2013

Other Number(s):

mvc-15040

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; Mn13Si2(SbO14)2; Mn-O-Sb-Si

OSTI Identifier:

1319368

DOI:

https://doi.org/10.17188/1319368