Materials Data on Ba3Pt2O7 by Materials Project

Abstract

Ba3Pt2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.11 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 2.70–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. There are four inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.17 Å. In the second Pt4+ site, Pt4+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Pt–O bond distances ranging from 1.95–2.02 Å. In the third Pt4+ site, Pt4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.02–2.06 Å. In the fourth Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.00–2.18 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Pt4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and one Pt4+ atom to form distorted OBa4Pt trigonal bipyramids that share corners with three OBa4Pt2 octahedra, corners with two equivalent OBa4Pt trigonal bipyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share a cornercorner with one OBa4Pt trigonal bipyramid and a faceface with one OBa4Pt2 octahedra. In the tenth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two equivalent OBa4Pt trigonal bipyramids, a faceface with one OBa4Pt2 octahedra, and a faceface with one OBa4Pt trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom.