Title: Materials Data on Na19Zr11S30 by Materials Project

Abstract

Na19Zr11S30 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with five ZrS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–S bond distances ranging from 2.80–2.93 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with five ZrS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–S bond distances ranging from 2.81–2.93 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with five ZrS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Na–S bond distances ranging frommore » 2.77–2.93 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.80 Å) and four longer (2.83 Å) Na–S bond lengths. In the fifth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with five ZrS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–S bond distances ranging from 2.81–2.93 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with five ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Na–S bond distances ranging from 2.80–2.96 Å. In the seventh Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with five ZrS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Na–S bond distances ranging from 2.77–2.94 Å. In the eighth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–S bond distances ranging from 2.80–2.83 Å. In the ninth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–S bond distances ranging from 2.80–2.97 Å. In the tenth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Na–S bond distances ranging from 2.76–2.97 Å. In the eleventh Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–S bond distances ranging from 2.78–2.94 Å. In the twelfth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.81 Å) and four longer (2.82 Å) Na–S bond lengths. In the thirteenth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–S bond distances ranging from 2.80–2.97 Å. In the fourteenth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Na–S bond distances ranging from 2.76–2.97 Å. In the fifteenth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Na–S bond distances ranging from 2.80–2.97 Å. In the sixteenth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.81 Å) and four longer (2.82 Å) Na–S bond lengths. In the seventeenth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–S bond distances ranging from 2.80–2.97 Å. In the eighteenth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are two shorter (2.76 Å) and four longer (2.96 Å) Na–S bond lengths. In the nineteenth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–S bond distances ranging from 2.80–2.97 Å. In the twentieth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.81 Å) and four longer (2.82 Å) Na–S bond lengths. There are eleven inequivalent Zr+3.73+ sites. In the first Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Zr–S bond distances ranging from 2.64–2.67 Å. In the second Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Zr–S bond distances ranging from 2.58–2.66 Å. In the third Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Zr–S bond distances ranging from 2.61–2.68 Å. In the fourth Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Zr–S bond distances ranging from 2.57–2.66 Å. In the fifth Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Zr–S bond distances ranging from 2.59–2.62 Å. In the sixth Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Zr–S bond distances ranging from 2.60–2.65 Å. In the seventh Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–S bond distances ranging from 2.58–2.61 Å. In the eighth Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–S bond distances ranging from 2.59–2.61 Å. In the ninth Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–S bond distances ranging from 2.58–2.60 Å. In the tenth Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–S bond distances ranging from 2.58–2.61 Å. In the eleventh Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–S bond distances ranging from 2.58–2.61 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded to three Na1+ and three Zr+3.73+ atoms to form SNa3Zr3 octahedra that share corners with six SNa3Zr3 octahedra and edges with twelve SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to four Na1+ and two equivalent Zr+3.73+ atoms to form SNa4Zr2 octahedra that share corners with six SNa3Zr3 octahedra and edges with twelve SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S2- site, S2- is bonded to three Na1+ and three Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth S2- site, S2- is bonded to four Na1+ and two Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth S2- site, S2- is bonded to four Na1+ and two Zr+3.73+ atoms to form SNa4Zr2 octahedra that share corners with six SNa4Zr2 octahedra and edges with twelve SNa3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.« less

Authors:

The Materials Project

Publication Date:

Sat Aug 06 00:00:00 EDT 2016

Other Number(s):

mp-686139

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; Na19Zr11S30; Na-S-Zr

OSTI Identifier:

1284296

DOI:

https://doi.org/10.17188/1284296