Materials Data on Sr3La3Zn2RuO12 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723498· OSTI ID:1723498

Sr3La3RuZn2O12 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 2.40–2.96 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 2.49–2.97 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 2.53–3.02 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.87 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.01 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ru–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Zn–O bond distances ranging from 1.98–2.47 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zn–O bond distances ranging from 2.01–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded to two Sr2+, three La3+, and one Zn2+ atom to form distorted OSr2La3Zn octahedra that share corners with fourteen OSr2La3Zn octahedra, an edgeedge with one OSr4LaRu octahedra, and faces with four OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 17–54°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two La3+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, three La3+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ru5+ atom to form distorted OSr4LaRu octahedra that share corners with fourteen OSr4LaRu octahedra, an edgeedge with one OSr2La3Zn octahedra, and faces with four OSr2La2ZnRu octahedra. The corner-sharing octahedra tilt angles range from 8–58°. In the seventh O2- site, O2- is bonded to two Sr2+, two La3+, one Ru5+, and one Zn2+ atom to form distorted OSr2La2ZnRu octahedra that share corners with six OSr2La3Zn octahedra, edges with two OSr3LaZnRu octahedra, and faces with five OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the eighth O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Zn2+ atom to form distorted OSr3LaZnRu octahedra that share corners with six OSr2La3Zn octahedra, edges with two OSr2La2ZnRu octahedra, and faces with six OSr2La3Zn octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the ninth O2- site, O2- is bonded to one Sr2+, three La3+, and two Zn2+ atoms to form distorted OSrLa3Zn2 octahedra that share corners with six OSr2La3Zn octahedra, edges with two OSr2La2ZnRu octahedra, and faces with five OSr2La3Zn octahedra. The corner-sharing octahedra tilt angles range from 1–58°.

• 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: 1723498
• Report Number(s): mp-1173238
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-O-Ru-Sr-Zn
Sr3La3Zn2RuO12
crystal structure