Title: Materials Data on Ba5Na2Ru3O14 by Materials Project

Abstract

Ba5Ru3Na2O14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–O bond distances ranging from 2.25–2.81 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent RuO6 octahedra, corners with two equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Na–O bond distances ranging from 2.19–2.50 Å. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.34 Å. In the thirdmore » Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a faceface with one NaO6 octahedra, faces with six RuO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Ba–O bond distances ranging from 2.95–3.10 Å. There are three inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ru–O bond distances ranging from 1.89–2.10 Å. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO5 square pyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.11 Å. In the third Ru+5.33+ site, Ru+5.33+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Ru–O bond distances ranging from 1.82–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the seventh O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–61°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–61°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ba2+, and one Ru+5.33+ atom.« less

Publication Date:

2020-04-30

Other Number(s):

mp-1229142

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; Ba-Na-O-Ru; Ba5Na2Ru3O14; crystal structure

OSTI Identifier:

1694951

DOI:

https://doi.org/10.17188/1694951