Materials Data on Ba2Ca3Tl2(WO3)4 by Materials Project

Dataset · Sat Feb 22 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1320194· OSTI ID:1320194

Ba2Ca3Tl2(WO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.43 Å) and four longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.84 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.62 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.05 Å. In the second W3+ site, W3+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent WO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.05 Å) and four longer (2.06 Å) W–O bond lengths. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tl–O bond distances ranging from 2.41–3.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent W3+ atoms. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent W3+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one W3+, and one Tl1+ atom.

• 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: 1320194
• Report Number(s): mvc-248
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ca-O-Tl-W
Ba2Ca3Tl2(WO3)4
crystal structure