Materials Data on Sr3La4O9 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759827· OSTI ID:1759827

La4Sr3O9 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 five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, corners with two equivalent LaO4 trigonal pyramids, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of Sr–O bond distances ranging from 2.42–2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.16 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with two equivalent LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, corners with two LaO5 trigonal bipyramids, a cornercorner with one LaO4 trigonal pyramid, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–O bond distances ranging from 2.43–2.75 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.13 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.82 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO4 trigonal pyramid, an edgeedge with one SrO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of La–O bond distances ranging from 2.31–2.56 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–3.10 Å. In the third La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one LaO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, an edgeedge with one SrO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.24–2.52 Å. In the fourth La3+ site, La3+ is bonded to five O2- atoms to form LaO5 trigonal bipyramids that share a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.29–2.42 Å. In the fifth La3+ site, La3+ is bonded to four O2- atoms to form LaO4 trigonal pyramids that share a cornercorner with one LaO6 octahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with three SrO5 trigonal bipyramids, and an edgeedge with one LaO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of La–O bond distances ranging from 2.23–2.42 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.05 Å. In the seventh La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share a cornercorner with one LaO5 trigonal bipyramid, corners with two SrO5 trigonal bipyramids, a cornercorner with one LaO4 trigonal pyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.31–2.63 Å. In the eighth La3+ site, La3+ is bonded to four O2- atoms to form distorted LaO4 tetrahedra that share corners with three SrO5 trigonal bipyramids, corners with three LaO5 trigonal bipyramids, and an edgeedge with one LaO4 trigonal pyramid. There are a spread of La–O bond distances ranging from 2.19–2.37 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one La3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two La3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form OSr2La3 trigonal bipyramids that share corners with two OSrLa3 tetrahedra, corners with three OSr2La2 trigonal pyramids, an edgeedge with one OSrLa3 tetrahedra, and edges with two OSr2La2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with five OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, corners with two OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three La3+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with four OSrLa3 tetrahedra, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two La3+ atoms. In the eighth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with two OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, a cornercorner with one OSr2La2 trigonal pyramid, and an edgeedge with one OSrLa3 tetrahedra. In the ninth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form OSrLa3 tetrahedra that share corners with two OSr2La2 tetrahedra, corners with four OSr2La2 trigonal pyramids, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 tetrahedra that share a cornercorner with one OSr2La3 trigonal bipyramid, corners with five OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the twelfth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with four OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with two equivalent OSrLa3 tetrahedra, a cornercorner with one OSr2La2 trigonal pyramid, edges with two OSr2La2 tetrahedra, and an edgeedge with one OSr2La2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share a cornercorner with one OSrLa3 tetrahedra, corners with five OSr2La2 trigonal pyramids, an edgeedge with one OSrLa3 tetrahedra, and an edgeedge with one OSr2La2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and three La3+ atoms. In the sixteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form OSr2La2 tetrahedra that share a cornercorner with one OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, corners with three OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms.

• 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: 1759827
• Report Number(s): mp-1173228
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-O-Sr
Sr3La4O9
crystal structure