Title: Materials Data on Sr3LaTa2(CoO6)2 by Materials Project

Abstract

Sr3LaTa2(CoO6)2 is (Cubic) Perovskite-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 to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.92 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra.more » There are a spread of Sr–O bond distances ranging from 2.71–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–3.03 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.98 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–3.04 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ta–O bond distances ranging from 1.91–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.97–1.99 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ta–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 2.01–2.07 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.81–2.08 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.06 Å) and three longer (2.07 Å) Co–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Co+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-1173226

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; Sr3LaTa2(CoO6)2; Co-La-O-Sr-Ta

OSTI Identifier:

1747272

DOI:

https://doi.org/10.17188/1747272