Title: Materials Data on Na5SnSb3 by Materials Project

Abstract

Na5SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four equivalent SnSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.11–3.24 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.31–3.48 Å. In the third Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, edges with two SnSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.08–3.19 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There aremore » a spread of Na–Sb bond distances ranging from 3.34–3.71 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share a cornercorner with one SnSb4 tetrahedra, corners with seven NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three SnSb4 tetrahedra, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.20–3.58 Å. In the sixth Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four SnSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, a cornercorner with one NaSb4 trigonal pyramid, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, an edgeedge with one NaSb5 trigonal bipyramid, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.16–3.31 Å. In the seventh Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.08–3.21 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.19–3.68 Å. In the ninth Na1+ site, Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra, corners with seven NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.21–3.38 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.28–3.56 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, edges with two NaSb4 tetrahedra, edges with two equivalent NaSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Sn–Sb bond distances ranging from 2.87–2.95 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, corners with three equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Sn–Sb bond distances ranging from 2.85–2.99 Å. There are six inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Na1+ and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Na1+ and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Na1+ and two Sn4+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two Sn4+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven Na1+ and one Sn4+ atom. In the sixth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Na1+ and one Sn4+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-29739

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; Na5SnSb3; Na-Sb-Sn

OSTI Identifier:

1204207

DOI:

https://doi.org/10.17188/1204207