Materials Data on H18RuN5(ClO)2 by Materials Project

doi:10.17188/1287162

Title: Materials Data on H18RuN5(ClO)2 by Materials Project

Dataset
Other Related Research

Abstract

(RuN5H15O)2(H2O)2(HCl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrochloric acid molecules, four water molecules, and two RuN5H15O clusters. In each RuN5H15O cluster, Ru3+ is bonded to six N3- atoms to form edge-sharing RuN6 octahedra. There are a spread of Ru–N bond distances ranging from 2.03–2.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ru3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.09 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sun May 31 00:00:00 EDT 2020

Other Number(s):: mp-720397

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; H18RuN5(ClO)2; Cl-H-N-O-Ru

OSTI Identifier:: 1287162

DOI:: https://doi.org/10.17188/1287162

Citation Formats


                    The Materials Project. Materials Data on H18RuN5(ClO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287162.

Copy to clipboard


                    The Materials Project. Materials Data on H18RuN5(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287162

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on H18RuN5(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287162.  https://www.osti.gov/servlets/purl/1287162. Pub date:Sun May 31 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1287162,

  title        = {Materials Data on H18RuN5(ClO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(RuN5H15O)2(H2O)2(HCl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrochloric acid molecules, four water molecules, and two RuN5H15O clusters. In each RuN5H15O cluster, Ru3+ is bonded to six N3- atoms to form edge-sharing RuN6 octahedra. There are a spread of Ru–N bond distances ranging from 2.03–2.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ru3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.09 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.65 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two H1+ atoms.},

  doi          = {10.17188/1287162},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 31 00:00:00 EDT 2020},

  month        = {Sun May 31 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1287162

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on W(ClO)2 by Materials Project

Dataset The Materials Project

WO2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Cl2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing WCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. Both W–Cl bond lengths are 2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bondedmore »« less
Materials Data on Ca2Cu(ClO)2 by Materials Project

Dataset The Materials Project

Ca2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.51 Å. There are four shorter (3.00 Å) and one longer (3.27 Å) Ca–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.79 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge,more »« less
Materials Data on MgH4(ClO)2 by Materials Project

Dataset The Materials Project

MgH4(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two MgH4(OCl)2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing MgCl4O2 octahedra. Both Mg–O bond lengths are 2.04 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Mg–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. Cl1- ismore »« less
Materials Data on ZnH8C2N4(ClO)2 by Materials Project

Dataset The Materials Project

ZnC2N4H8(OCl)2 is beta-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZnC2N4H8(OCl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Zn–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35more »« less
Materials Data on H8PtN2(ClO)2 by Materials Project

Dataset The Materials Project

PtN2H8(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two azane;dichloroplatinum(2+);dihydrate molecules. Pt4+ is bonded in an octahedral geometry to two equivalent N3-, two equivalent O2-, and two equivalent Cl1- atoms. Both Pt–N bond lengths are 2.07 Å. Both Pt–O bond lengths are 2.05 Å. Both Pt–Cl bond lengths are 2.34 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bondedmore »« less

Similar Records