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Title: Materials Data on Sr6La4Zn3(RuO10)2 by Materials Project

Abstract

Sr6La4Zn3(RuO10)2 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.50–2.92 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 2.50–2.85 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 2.40–2.90 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 2.51–2.90 Å. In the fifth 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 2.51–2.97 Å. In the sixth 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 2.40–2.99 Å. There are four inequivalent La3+ sites. In the first La3+more » site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.08 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.97 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.85 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, 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 1–4°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. In the second Ru5+ site, 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 0–3°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Zn2+ sites. In the first 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 0–6°. There are a spread of Zn–O bond distances ranging from 2.00–2.25 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 2–6°. There are a spread of Zn–O bond distances ranging from 1.98–2.39 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three La3+, and two Zn2+ atoms to form distorted OSrLa3Zn2 octahedra that share corners with four OSr4LaRu octahedra, a cornercorner with one OSr2La2Zn square pyramid, edges with two OSr2La2ZnRu octahedra, faces with four OSr3LaZnRu octahedra, and a faceface with one OSr2La2Zn square pyramid. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded to two Sr2+, two La3+, and one Zn2+ atom to form distorted OSr2La2Zn square pyramids that share corners with twelve OSr4LaRu octahedra, edges with three OSr4LaRu octahedra, and faces with two OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 17–87°. In the third O2- site, O2- is bonded to one Sr2+, three La3+, and two Zn2+ atoms to form distorted OSrLa3Zn2 octahedra that share corners with four OSr4LaRu octahedra, corners with two equivalent OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, an edgeedge with one OSr2La2Zn square pyramid, and faces with four OSrLa3Zn2 octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Zn2+ atom. In the fifth 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 four OSrLa3Zn2 octahedra, corners with two OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, and faces with five OSrLa3Zn2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Zn2+ atom. 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 four OSrLa3Zn2 octahedra, corners with two OSr2La2Zn square pyramids, edges with two OSrLa3Zn2 octahedra, and faces with five OSrLa3Zn2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two La3+, and one Ru5+ atom. In the ninth 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 five OSr4LaRu octahedra, a cornercorner with one OSr3LaZn square pyramid, edges with two OSr2La2ZnRu octahedra, faces with five OSr2La2ZnRu octahedra, and a faceface with one OSr3LaZn square pyramid. The corner-sharing octahedra tilt angles range from 1–55°. In the tenth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ru5+ atom to form distorted OSr4LaRu octahedra that share corners with fifteen OSr4LaRu octahedra, a cornercorner with one OSr2La2Zn square pyramid, an edgeedge with one OSr3LaZn square pyramid, and faces with four OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the eleventh 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 five OSr4LaRu octahedra, corners with two equivalent OSr3LaZn square pyramids, edges with two OSr3LaZnRu octahedra, an edgeedge with one OSr3LaZn square pyramid, and faces with five OSr2La2ZnRu octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the twelfth O2- site, O2- is bonded to three Sr2+, one La3+, and one Zn2+ atom to form distorted OSr3LaZn square pyramids that share corners with ten OSr3LaZnRu octahedra, edges with four OSr4LaRu octahedra, and faces with two OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 44–58°. In the thirteenth 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 five OSr4LaRu octahedra, corners with three OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, an edgeedge with one OSr3LaZn square pyramid, and faces with five OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Zn2+ atom. In the fifteenth 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 five OSr4LaRu octahedra, corners with two OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, faces with five OSr4LaRu octahedra, and a faceface with one OSr3LaZn square pyramid. The corner-sharing octahedra tilt angles range from 0–55°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru5+ atom. In the seventeenth 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 four OSr4LaRu octahedra, corners with three OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, an edgeedge with one OSr2La2Zn square pyramid, and faces with five OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the eighteenth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ru5+ atom to form distorted OSr4LaRu octahedra that share corners with fifteen OSr4LaRu octahedra, a cornercorner with one OSr2La2Zn square pyramid, edges with two OSr2La2Zn square pyramids, and faces with four OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the nineteenth 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 four OSr4LaRu octahedra, corners with two OSr2La2Zn square pyramids, edges with two OSrLa3Zn2 octahedra, faces with five OSr4LaRu octahedra, and a faceface with one OSr2La2Zn square pyramid. The corner-sharing octahedra tilt angles range from 0–54°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two La3+, and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1173198
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr6La4Zn3(RuO10)2; La-O-Ru-Sr-Zn
OSTI Identifier:
1714910
DOI:
https://doi.org/10.17188/1714910

Citation Formats

The Materials Project. Materials Data on Sr6La4Zn3(RuO10)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1714910.
The Materials Project. Materials Data on Sr6La4Zn3(RuO10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1714910
The Materials Project. 2019. "Materials Data on Sr6La4Zn3(RuO10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1714910. https://www.osti.gov/servlets/purl/1714910. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1714910,
title = {Materials Data on Sr6La4Zn3(RuO10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr6La4Zn3(RuO10)2 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.50–2.92 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 2.50–2.85 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 2.40–2.90 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 2.51–2.90 Å. In the fifth 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 2.51–2.97 Å. In the sixth 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 2.40–2.99 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.08 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.97 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.85 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, 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 1–4°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. In the second Ru5+ site, 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 0–3°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Zn2+ sites. In the first 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 0–6°. There are a spread of Zn–O bond distances ranging from 2.00–2.25 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 2–6°. There are a spread of Zn–O bond distances ranging from 1.98–2.39 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three La3+, and two Zn2+ atoms to form distorted OSrLa3Zn2 octahedra that share corners with four OSr4LaRu octahedra, a cornercorner with one OSr2La2Zn square pyramid, edges with two OSr2La2ZnRu octahedra, faces with four OSr3LaZnRu octahedra, and a faceface with one OSr2La2Zn square pyramid. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded to two Sr2+, two La3+, and one Zn2+ atom to form distorted OSr2La2Zn square pyramids that share corners with twelve OSr4LaRu octahedra, edges with three OSr4LaRu octahedra, and faces with two OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 17–87°. In the third O2- site, O2- is bonded to one Sr2+, three La3+, and two Zn2+ atoms to form distorted OSrLa3Zn2 octahedra that share corners with four OSr4LaRu octahedra, corners with two equivalent OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, an edgeedge with one OSr2La2Zn square pyramid, and faces with four OSrLa3Zn2 octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Zn2+ atom. In the fifth 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 four OSrLa3Zn2 octahedra, corners with two OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, and faces with five OSrLa3Zn2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Zn2+ atom. 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 four OSrLa3Zn2 octahedra, corners with two OSr2La2Zn square pyramids, edges with two OSrLa3Zn2 octahedra, and faces with five OSrLa3Zn2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two La3+, and one Ru5+ atom. In the ninth 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 five OSr4LaRu octahedra, a cornercorner with one OSr3LaZn square pyramid, edges with two OSr2La2ZnRu octahedra, faces with five OSr2La2ZnRu octahedra, and a faceface with one OSr3LaZn square pyramid. The corner-sharing octahedra tilt angles range from 1–55°. In the tenth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ru5+ atom to form distorted OSr4LaRu octahedra that share corners with fifteen OSr4LaRu octahedra, a cornercorner with one OSr2La2Zn square pyramid, an edgeedge with one OSr3LaZn square pyramid, and faces with four OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the eleventh 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 five OSr4LaRu octahedra, corners with two equivalent OSr3LaZn square pyramids, edges with two OSr3LaZnRu octahedra, an edgeedge with one OSr3LaZn square pyramid, and faces with five OSr2La2ZnRu octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the twelfth O2- site, O2- is bonded to three Sr2+, one La3+, and one Zn2+ atom to form distorted OSr3LaZn square pyramids that share corners with ten OSr3LaZnRu octahedra, edges with four OSr4LaRu octahedra, and faces with two OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 44–58°. In the thirteenth 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 five OSr4LaRu octahedra, corners with three OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, an edgeedge with one OSr3LaZn square pyramid, and faces with five OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Zn2+ atom. In the fifteenth 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 five OSr4LaRu octahedra, corners with two OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, faces with five OSr4LaRu octahedra, and a faceface with one OSr3LaZn square pyramid. The corner-sharing octahedra tilt angles range from 0–55°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru5+ atom. In the seventeenth 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 four OSr4LaRu octahedra, corners with three OSr2La2Zn square pyramids, edges with two OSr3LaZnRu octahedra, an edgeedge with one OSr2La2Zn square pyramid, and faces with five OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the eighteenth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ru5+ atom to form distorted OSr4LaRu octahedra that share corners with fifteen OSr4LaRu octahedra, a cornercorner with one OSr2La2Zn square pyramid, edges with two OSr2La2Zn square pyramids, and faces with four OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the nineteenth 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 four OSr4LaRu octahedra, corners with two OSr2La2Zn square pyramids, edges with two OSrLa3Zn2 octahedra, faces with five OSr4LaRu octahedra, and a faceface with one OSr2La2Zn square pyramid. The corner-sharing octahedra tilt angles range from 0–54°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two La3+, and one Zn2+ atom.},
doi = {10.17188/1714910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}