Materials Data on Bi4(B2O5)3 by Materials Project

doi:10.17188/1298556

Title: Materials Data on Bi4(B2O5)3 by Materials Project

Dataset
Other Related Research

Abstract

Bi4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent B3+ and two equivalent Bi3+ atoms. Inmore »« less

Publication Date:: Wed Jul 15 04:00:00 UTC 2020

Other Number(s):: mp-768923

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; B-Bi-O; Bi4(B2O5)3; crystal structure

OSTI Identifier:: 1298556

DOI:: https://doi.org/10.17188/1298556

Citation Formats


                    Materials Data on Bi4(B2O5)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298556.

Copy to clipboard


                    Materials Data on Bi4(B2O5)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298556

Copy to clipboard


                    2020.  
"Materials Data on Bi4(B2O5)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298556.  https://www.osti.gov/servlets/purl/1298556. Pub date:Wed Jul 15 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1298556,

  title        = {Materials Data on Bi4(B2O5)3 by Materials Project},

  
  abstractNote = {Bi4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent B3+ and two equivalent Bi3+ atoms.},

  doi          = {10.17188/1298556},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 04:00:00 UTC 2020},

  month        = {Wed Jul 15 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1298556

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Bi4(BO4)3 by Materials Project

Dataset

Bi4(BO4)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent BiO6 pentagonal pyramids. All B–O bond lengths are 1.48 Å. Bi+3.75+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six equivalent BO4 tetrahedra and edges with three equivalent BiO6 pentagonal pyramids. There are three shorter (2.24 Å) and three longer (2.42 Å) Bi–O bond lengths. O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms.
Materials Data on Bi4(BO4)3 by Materials Project

Dataset

Bi4(BO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–Omore »« less
Materials Data on Bi4(TeSe)3 by Materials Project

Dataset

Bi4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to one Te2- and five Se2- atoms to form BiTeSe5 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Bi–Te bond length is 3.10 Å. There are a spread of Bi–Se bond distances ranging from 2.91–3.12 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Te2- and four Se2- atoms to form BiTe2Se4 octahedra that share cornersmore »« less
Materials Data on Bi4(SeS)3 by Materials Project

Dataset

Bi4(SeS)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three Se2- and four S2- atoms. There are one shorter (2.75 Å) and two longer (3.11 Å) Bi–Se bond lengths. There are two shorter (2.77 Å) and two longer (3.52 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent S2- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.10 Å. Both Bi–S bondmore »« less
Materials Data on Bi4(TeS)3 by Materials Project

Dataset

Bi4(TeS)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeS)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.04 Å. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2-more »« less

Similar Records