Materials Data on Ba3Bi(ClO)3 by Materials Project

doi:10.17188/1269575

Title: Materials Data on Ba3Bi(ClO)3 by Materials Project

Dataset
Other Related Research

Abstract

Ba3Bi(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.62 Å) and two longer (2.69 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.14–3.40 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-556855

DOE Contract Number:: AC02-05CH11231; EDCBEE

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

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

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba3Bi(ClO)3; Ba-Bi-Cl-O

OSTI Identifier:: 1269575

DOI:: https://doi.org/10.17188/1269575

Citation Formats


                    The Materials Project. Materials Data on Ba3Bi(ClO)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269575.

Copy to clipboard


                    The Materials Project. Materials Data on Ba3Bi(ClO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269575

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba3Bi(ClO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269575.  https://www.osti.gov/servlets/purl/1269575. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1269575,

  title        = {Materials Data on Ba3Bi(ClO)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Bi(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.62 Å) and two longer (2.69 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.14–3.40 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.},

  doi          = {10.17188/1269575},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1269575

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on KBiN(ClO)3 by Materials Project

Dataset The Materials Project

KBiN(OCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.95–3.38 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.44 Å. Bi3+ is bonded to two O2- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing BiCl5O2 pentagonal bipyramids. There are one shorter (2.67 Å) and one longer (2.69 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.56–3.27 Å. N5+ ismore »« less
Materials Data on H2RuC8S3N(ClO)3 by Materials Project

Dataset The Materials Project

RuC6S3(OCl)3RuC6HS3(OCl)3C2NH2HC2N crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four aziridine molecules; four ethanamine molecules; four RuC6HS3(OCl)3 clusters; and two RuC6S3(OCl)3 ribbons oriented in the (1, 1, 0) direction. In each RuC6HS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.21–2.32 Å. There are two shorter (2.34 Å) and one longer (2.56 Å) Ru–Cl bond lengths. There are six inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+more »« less
Materials Data on H8RuC5N(ClO)3 by Materials Project

Dataset The Materials Project

RuCl3(CH3)2NH2(CO)3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, twelve formaldehyde molecules, and four ruthenium (iii) chloride molecules.
Materials Data on KHg2S(ClO)3 by Materials Project

Dataset The Materials Project

KHg2S(OCl)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Hg–O bond lengths are 2.91 Å. There are a spread of Hg–Cl bond distances ranging from 2.32–3.48 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are onemore »« less
Materials Data on Sr3Bi(ClO)3 by Materials Project

Dataset The Materials Project

BiSr3O3Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.59 Å. There are a spread of Sr–Cl bond distances ranging from 3.03–3.54 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Sr–O bond lengths. There are a spread of Sr–Clmore »« less

Similar Records