Materials Data on BeH8(NO5)2 by Materials Project

doi:10.17188/1286274

Title: Materials Data on BeH8(NO5)2 by Materials Project

Dataset
Other Related Research

Abstract

BeH8(NO5)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Be–O bond lengths are 1.62 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms.

Publication Date:: Wed Jul 22 04:00:00 UTC 2020

Other Number(s):: mp-706913

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; Be-H-N-O; BeH8(NO5)2; crystal structure

OSTI Identifier:: 1286274

DOI:: https://doi.org/10.17188/1286274

Citation Formats


                    Materials Data on BeH8(NO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286274.

Copy to clipboard


                    Materials Data on BeH8(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286274

Copy to clipboard


                    2020.  
"Materials Data on BeH8(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286274.  https://www.osti.gov/servlets/purl/1286274. Pub date:Wed Jul 22 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1286274,

  title        = {Materials Data on BeH8(NO5)2 by Materials Project},

  
  abstractNote = {BeH8(NO5)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Be–O bond lengths are 1.62 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms.},

  doi          = {10.17188/1286274},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 04:00:00 UTC 2020},

  month        = {Wed Jul 22 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1286274

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on BeH8(IO5)2 by Materials Project

Dataset

BeH8(O5I)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two BeH8(O5I)2 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometrymore »« less
Materials Data on BeH8(ClO2)2 by Materials Project

Dataset

BeH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.15 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å.more »« less
Materials Data on BeH8(NF2)2 by Materials Project

Dataset

(NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight BeF4 clusters. In each BeF4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bondedmore »« less
Materials Data on BeH8(NF2)2 by Materials Project

Dataset

(NH4)2BeF4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Be–N bond length is 1.77 Å. There is two shorter (1.55 Å) and one longer (1.60 Å) Be–F bond length. N3- is bonded in a distorted tetrahedral geometry to one Be2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linearmore »« less
Materials Data on BeH8(NF2)2 by Materials Project

Dataset

(NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3-more »« less

Similar Records