Title: Materials Data on Na5Mg5In3(SO4)12 by Materials Project

Abstract

Na5Mg5In3(SO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.48 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.46 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.47 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.55 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.60 Å. In themore » seventh Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.64 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.65 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.12 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.18 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.18 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.11–2.19 Å. There are twenty-four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eleventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the twelfth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the thirteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the sixteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the seventeenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eighteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the nineteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the twentieth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the twenty-first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twenty-second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the twenty-third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the twenty-fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are ninety-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees ge« less

Authors:

The Materials Project

Publication Date:

Mon Jan 05 00:00:00 EST 2015

Other Number(s):

mp-677416

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; Na5Mg5In3(SO4)12; In-Mg-Na-O-S

OSTI Identifier:

1283341

DOI:

https://doi.org/10.17188/1283341