Title: Materials Data on Na4Sb2C4SO16 by Materials Project

Abstract

Na4C4Sb2SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. The Na–C bond length is 1.99 Å. There are a spread of Na–O bond distances ranging from 1.41–2.42 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.39 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.94–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one Na1+ and four O2- atoms. The Na–Na bond length is 2.26 Å. There are a spread of Na–O bond distances ranging from 2.54–2.76 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to fourmore » O2- atoms. There are a spread of Na–O bond distances ranging from 1.98–2.46 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.34 Å) and one longer (2.55 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to one Na1+ and two O2- atoms. There are one shorter (1.97 Å) and one longer (2.35 Å) Na–O bond lengths. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–2.06 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.32–1.34 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.80 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–2.28 Å. In the fifth C4+ site, C4+ is bonded in a 4-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.86 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.17–1.31 Å. In the eighth C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.20–2.10 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.57 Å) Sb–O bond length. In the second Sb3+ site, Sb3+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.27 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) Sb–O bond length. In the fourth Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.86–2.44 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.06–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one C4+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one C4+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one C4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one O2- atom. The O–O bond length is 1.28 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one C4+, one Sb3+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to one C4+ and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one C4+, and one O2- atom. The O–O bond length is 2.39 Å. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, one Sb3+, and two O2- atoms. The O–O bond length is 2.26 Å. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one C4+, and one Sb3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one Sb3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom.« less

Publication Date:

2014-02-16

Other Number(s):

mp-768395

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; C-Na-O-S-Sb; Na4Sb2C4SO16; crystal structure

OSTI Identifier:

1298403

DOI:

https://doi.org/10.17188/1298403