Materials Data on Ba4La4Co8O17 by Materials Project

Abstract

Ba4La4Co8O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.24 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.31 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.58 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.60 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.72 Å. There are eight inequivalent Co+1.75+ sites. In the first Co+1.75+ site, Co+1.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO5 square pyramid and corners with three CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the second Co+1.75+ site, Co+1.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the third Co+1.75+ site, Co+1.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the fourth Co+1.75+ site, Co+1.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO4 tetrahedra and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the fifth Co+1.75+ site, Co+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.14 Å. In the sixth Co+1.75+ site, Co+1.75+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO5 square pyramid and a cornercorner with one CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.31 Å. In the seventh Co+1.75+ site, Co+1.75+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO4 tetrahedra and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.95–2.36 Å. In the eighth Co+1.75+ site, Co+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Co+1.75+ atoms to form distorted OBa4Co2 octahedra that share corners with eight OBa4Co2 octahedra, an edgeedge with one OBa4Co2 octahedra, and faces with two OBa2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Co+1.75+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Co+1.75+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O2- site, O2- is bonded to two Ba2+, two La3+, and two Co+1.75+ atoms to form distorted OBa2La2Co2 octahedra that share corners with four OBa4Co2 octahedra, edges with three equivalent OBa2La2Co2 octahedra, and a faceface with one OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the seventeenth O2- site, O2- is bonded to two Ba2+, two La3+, and two Co+1.75+ atoms to form distorted OBa2La2Co2 octahedra that share corners with four OBa4Co2 octahedra, edges with three equivalent OBa2La2Co2 octahedra, and a faceface with one OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.