Materials Data on Sr8Ca3(Bi3O11)2 by Materials Project

doi:10.17188/1685838

Title: Materials Data on Sr8Ca3(Bi3O11)2 by Materials Project

Dataset
Other Related Research

Abstract

Sr8Ca3(Bi3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.27 Å. In the second 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 2.45–2.68 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent CaO6 octahedra, an edgeedge with one BiO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Sr–O bond distances ranging from 2.50–2.67 Å. In the fourth 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 2.52–2.76 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with three equivalentmore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1208822

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Bi-Ca-O-Sr; Sr8Ca3(Bi3O11)2; crystal structure

OSTI Identifier:: 1685838

DOI:: https://doi.org/10.17188/1685838

Citation Formats


                    Materials Data on Sr8Ca3(Bi3O11)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685838.

Copy to clipboard


                    Materials Data on Sr8Ca3(Bi3O11)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685838

Copy to clipboard


                    2019.  
"Materials Data on Sr8Ca3(Bi3O11)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685838.  https://www.osti.gov/servlets/purl/1685838. Pub date:Sat Jan 12 04:00:00 UTC 2019

Copy to clipboard


                    
@article{osti_1685838,

  title        = {Materials Data on Sr8Ca3(Bi3O11)2 by Materials Project},

  
  abstractNote = {Sr8Ca3(Bi3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.27 Å. In the second 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 2.45–2.68 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent CaO6 octahedra, an edgeedge with one BiO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Sr–O bond distances ranging from 2.50–2.67 Å. In the fourth 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 2.52–2.76 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with three equivalent BiO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–71°. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are four shorter (2.32 Å) and two longer (2.34 Å) Ca–O bond lengths. There are three inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are one shorter (2.09 Å) and two longer (2.11 Å) Bi–O bond lengths. In the second Bi+3.67+ site, Bi+3.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.21 Å. In the third Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five CaO6 octahedra and an edgeedge with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Bi–O bond distances ranging from 2.12–2.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two Bi+3.67+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with two OSr2CaBi tetrahedra, a cornercorner with one OSr3CaBi trigonal bipyramid, and an edgeedge with one OSr3CaBi trigonal bipyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one Ca2+, and one Bi+3.67+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Bi+3.67+ atom. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, and one Bi+3.67+ atom to form distorted OSr2CaBi tetrahedra that share corners with four OSr2CaBi tetrahedra, a cornercorner with one OSr3CaBi trigonal bipyramid, and an edgeedge with one OSr2CaBi tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Bi+3.67+ atom to form distorted OSr2CaBi tetrahedra that share corners with five OSr2Bi2 tetrahedra and an edgeedge with one OSr2CaBi tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Bi+3.67+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Bi+3.67+ atom. In the eighth O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Bi+3.67+ atom to form distorted OSr2CaBi tetrahedra that share corners with seven OSr2Bi2 tetrahedra and corners with three equivalent OSr3CaBi trigonal bipyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one Ca2+, and one Bi+3.67+ atom. In the tenth O2- site, O2- is bonded to three Sr2+, one Ca2+, and one Bi+3.67+ atom to form distorted OSr3CaBi trigonal bipyramids that share corners with five OSr2Bi2 tetrahedra, a cornercorner with one OSr3CaBi trigonal bipyramid, and an edgeedge with one OSr2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ca2+, and one Bi+3.67+ atom.},

  doi          = {10.17188/1685838},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1685838

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Sr2Cu(OF)2 by Materials Project

Dataset

Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.66 Å. All Sr–F bond lengths are 2.50 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with twelve equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra,more »« less
Materials Data on Ce2C(NO)2 by Materials Project

Dataset

Ce2C(NO)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent O2- atoms. All Ce–N bond lengths are 2.69 Å. There are three shorter (2.34 Å) and one longer (2.36 Å) Ce–O bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one C4+ atom. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4more » tetrahedra.« less
Materials Data on Be(PN2)2 by Materials Project

Dataset

BeP2N4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with eight PN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.73–1.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with four PN4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. In the second P5+ site, P5+ is bondedmore »« less
Materials Data on LiNb(OF)2 by Materials Project

Dataset

LiNb(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.22 Å. There are a spread of Li–F bond distances ranging from 1.95–2.27 Å. Nb5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.19 Å. There are one shorter (2.04 Å) and one longer (2.08 Å) Nb–F bond lengths. There are two inequivalent O2-more »« less
Materials Data on Li4Mn(OF)2 by Materials Project

Dataset

Li4Mn(OF)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 trigonal pyramids that share corners with four equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with two equivalent LiO2F2 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. Both Li–O bond lengths are 1.91 Å. Both Li–F bond lengths are 2.00 Å. In the second Li1+ site, Li1+ is bonded to twomore »« less

Similar Records