Materials Data on SrBi5O9 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289048· OSTI ID:1289048

SrBi5O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SrBi5O9 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with two equivalent BiO5 trigonal bipyramids, corners with three BiO4 trigonal pyramids, edges with two equivalent SrO6 octahedra, and edges with four equivalent BiO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.64 Å. There are five inequivalent Bi+3.20+ sites. In the first Bi+3.20+ site, Bi+3.20+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with two equivalent SrO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Bi–O bond distances ranging from 2.08–2.35 Å. In the second Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 octahedra, corners with four equivalent BiO5 trigonal bipyramids, edges with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Bi–O bond distances ranging from 2.13–2.46 Å. In the third Bi+3.20+ site, Bi+3.20+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three BiO4 trigonal pyramids, edges with four equivalent SrO6 octahedra, edges with two equivalent BiO7 pentagonal bipyramids, edges with two equivalent BiO5 square pyramids, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.37–2.70 Å. In the fourth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four equivalent BiO5 square pyramids, corners with two equivalent BiO5 trigonal bipyramids, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Bi–O bond distances ranging from 2.14–2.28 Å. In the fifth Bi+3.20+ site, Bi+3.20+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one SrO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Bi+3.20+ atoms. In the third O2- site, O2- is bonded to one Sr2+ and three Bi+3.20+ atoms to form OSrBi3 tetrahedra that share corners with nine OSrBi3 tetrahedra and edges with three OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.20+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.20+ atoms to form OBi4 tetrahedra that share corners with four OBi4 tetrahedra and edges with three OSrBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.20+ atoms. In the seventh O2- site, O2- is bonded to one Sr2+ and three Bi+3.20+ atoms to form a mixture of distorted corner and edge-sharing OSrBi3 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.20+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi+3.20+ atoms to form OSr2Bi2 tetrahedra that share corners with six OSrBi3 tetrahedra and edges with three OBi4 tetrahedra.

• 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: 1289048
• Report Number(s): mp-753517
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-O-Sr
SrBi5O9
crystal structure