Materials Data on Sr3CaNi2(WO6)2 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1729910· OSTI ID:1729910

Sr3CaNi2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.23 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.22 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.77 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ni–O bond distances ranging from 2.08–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one W6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, one W6+, and one Ni2+ 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: 1729910
• Report Number(s): mp-1218601
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ni-O-Sr-W
Sr3CaNi2(WO6)2
crystal structure