Materials Data on Ba3SrCo2Cu4(SO)4 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1688329· OSTI ID:1688329

Ba3SrCo2Cu4(SO)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.24 Å. All Ba–O bond lengths are 2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.24 Å. All Ba–O bond lengths are 2.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.28 Å. All Ba–O bond lengths are 2.78 Å. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.26 Å. All Sr–O bond lengths are 2.62 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.01 Å. In the second Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.42 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1688329
• Report Number(s): mp-1228462
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Co-Cu-O-S-Sr
Ba3SrCo2Cu4(SO)4
crystal structure