Title: Materials Data on Ba7Sr(Cu2O5)4 by Materials Project

Abstract

Ba7Sr(Cu2O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight 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 2.74–3.04 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 2.74–3.11 Å. In the third 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 2.74–3.01 Å. In the fourth 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 2.74–3.04 Å. In the fifth 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 2.73–3.03 Å. In the sixth 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 2.74–3.01 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ninemore » O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. In the eighth 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 2.74–3.05 Å. In the ninth 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 2.72–3.00 Å. In the tenth 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 2.75–3.02 Å. In the eleventh 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 2.75–2.99 Å. In the twelfth 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 2.74–3.05 Å. In the thirteenth 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 2.74–2.98 Å. In the fourteenth 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 2.74–3.01 Å. In the fifteenth 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 2.75–3.00 Å. In the sixteenth 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 2.74–3.01 Å. In the seventeenth 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 2.74–3.02 Å. In the eighteenth 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 2.69–3.16 Å. In the nineteenth 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 2.74–3.01 Å. In the twentieth 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 2.73–3.03 Å. In the twenty-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 2.73–3.14 Å. In the twenty-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 2.74–3.02 Å. In the twenty-third 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 2.74–3.03 Å. In the twenty-fourth 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 2.72–3.10 Å. In the twenty-fifth 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 2.74–3.03 Å. In the twenty-sixth 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 2.74–3.02 Å. In the twenty-seventh 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 2.74–3.03 Å. In the twenty-eighth 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 2.71–3.02 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.01 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.01 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.05 Å. There are thirty-two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 2.01–2.49 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO6 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 2.00–2.54 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 2.00–2.51 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO6 square pyramid, and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 2.00–2.60 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 2.00–2.55 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO6 square pyramid, and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.98–2.55 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO6 square pyramid, and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cu–O bond distances ranging from 2.00–2.60 Å. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 2.00–2.54 Å. In the tenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 square pyramids that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Cu–O bond distances ranging from 1.99–2.65 Å. In the eleventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 2.00–2.53 Å. In the twelfth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Cu–O bond distances ranging from 1.99–2.51 Å. In the thirteenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 2.00–2.55 Å. In the fourteenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 2.00–2.60 Å. In the fifteenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.99–2.57 Å. In the sixteenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Cu–O bond distances ranging from 2.01–2.50 Å. In the seventeenth Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO6 square pyramid, and corners with two CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.84 Å) and one longer (1.90 Å) Cu–O bond length. In the eighteenth Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Cu–O bond distances ranging from 1.84–1.90 Å. In the nineteenth Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–19°. There is three shorter (1.84 Å) and one longer (1.90 Å) Cu–O bond length. In the twentieth Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Cu–O bond distances ranging from 1.84–1.92 Å. In the twenty-first Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.84 Å) and one longer (1.90 Å) Cu–O bond length. In the twenty-second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CuO4 tetra« less

Publication Date:

Fri Jun 01 00:00:00 EDT 2018

Other Number(s):

mp-1099795

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-Cu-O-Sr; Ba7Sr(Cu2O5)4; crystal structure

OSTI Identifier:

1475901

DOI:

https://doi.org/10.17188/1475901