Title: Materials Data on Na25Zr11Sc5Si12(PO8)12 by Materials Project

Abstract

Na25Sc5Zr11Si12(PO8)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.75 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.92 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to sixmore » O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.89 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the tenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.75 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.89 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.87 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. In the fifteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.89 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the seventeenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.72 Å. In the eighteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. In the nineteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.97 Å. In the twentieth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.92 Å. In the twenty-first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.90 Å. In the twenty-second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. In the twenty-third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.76 Å. In the twenty-fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.91 Å. In the twenty-fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.25 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.95–2.31 Å. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.95–2.28 Å. In the fourth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.16 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.96–2.31 Å. There are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.97–2.20 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.29 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.19 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.97–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.18 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.17 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.25 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.18 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.17 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.25 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of« less

Authors:

The Materials Project

Publication Date:

Thu Sep 25 00:00:00 EDT 2014

Other Number(s):

mp-693682

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; Na25Zr11Sc5Si12(PO8)12; Na-O-P-Sc-Si-Zr

OSTI Identifier:

1284655

DOI:

https://doi.org/10.17188/1284655