Title: Materials Data on Bi15Ru16O55 by Materials Project

Abstract

Ru16Bi15O55 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-four inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and an edgeedge with one BiO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ru–O bond distances ranging from 1.91–2.05 Å. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ru–O bond distances ranging from 1.97–2.03 Å. In the third Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with three BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Ru–O bond distances ranging from 1.96–2.04 Å. In the fourth Ru site, Ru is bonded to six O atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread ofmore » Ru–O bond distances ranging from 1.93–2.06 Å. In the fifth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. In the sixth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ru–O bond distances ranging from 1.93–2.05 Å. In the seventh Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ru–O bond distances ranging from 1.99–2.04 Å. In the eighth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ru–O bond distances ranging from 1.96–2.01 Å. In the ninth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ru–O bond lengths. In the tenth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with four equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ru–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ru–O bond lengths. In the twelfth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ru–O bond lengths. In the thirteenth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ru–O bond lengths. In the fourteenth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ru–O bond distances ranging from 2.00–2.02 Å. In the fifteenth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ru–O bond distances ranging from 1.99–2.02 Å. In the sixteenth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ru–O bond lengths. In the seventeenth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ru–O bond lengths. In the eighteenth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ru–O bond lengths. In the nineteenth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ru–O bond lengths. In the twentieth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ru–O bond distances ranging from 1.99–2.02 Å. In the twenty-first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ru–O bond distances ranging from 2.00–2.02 Å. In the twenty-second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the twenty-third Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with five BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ru–O bond distances ranging from 1.98–2.02 Å. In the twenty-fourth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ru–O bond distances ranging from 1.98–2.06 Å. There are twenty-two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.74 Å. In the third Bi site, Bi is bonded to seven O atoms to form distorted BiO7 hexagonal pyramids that share corners with two equivalent BiO7 hexagonal pyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.58 Å. In the fourth Bi site, Bi is bonded to seven O atoms to form distorted BiO7 hexagonal pyramids that share corners with two BiO7 hexagonal pyramids, an edgeedge with one BiO8 hexagonal bipyramid, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.60 Å. In the fifth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with three BiO8 hexagonal bipyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.61 Å. In the sixth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. In the seventh Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.56 Å. In the eighth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.72 Å. In the ninth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.56 Å. In the tenth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.56 Å. In the eleventh Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.56 Å. In the twelfth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the thirteenth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.58 Å. In the fourteenth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.56 Å. In the fifteenth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.55 Å. In the sixteenth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the seventeenth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.58 Å. In the eighteenth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.56 Å. In the nineteenth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and ed« less

Authors:

The Materials Project

Publication Date:

2013-11-14

Other Number(s):

mp-686128

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; Bi15Ru16O55; Bi-O-Ru

OSTI Identifier:

1284294

DOI:

https://doi.org/10.17188/1284294