Materials Data on H2RuC8S3N(ClO)3 by Materials Project

doi:10.17188/1286608

Title: Materials Data on H2RuC8S3N(ClO)3 by Materials Project

Dataset
Other Related Research

Abstract

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+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the third C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.61 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+more »« less

Authors:: The Materials Project

Publication Date:: 2014-09-25

Other Number(s):: mp-711343

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; H2RuC8S3N(ClO)3; C-Cl-H-N-O-Ru-S

OSTI Identifier:: 1286608

DOI:: https://doi.org/10.17188/1286608

Citation Formats


                    The Materials Project. Materials Data on H2RuC8S3N(ClO)3 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1286608.

Copy to clipboard


                    The Materials Project. Materials Data on H2RuC8S3N(ClO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286608

Copy to clipboard


                    The Materials Project. 2014.  
"Materials Data on H2RuC8S3N(ClO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286608.  https://www.osti.gov/servlets/purl/1286608. Pub date:Thu Sep 25 00:00:00 EDT 2014

Copy to clipboard


                    
@article{osti_1286608,

  title        = {Materials Data on H2RuC8S3N(ClO)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the third C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.61 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.59 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.60 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.46 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In each RuC6S3(OCl)3 ribbon, 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 2.26–2.29 Å. There are two shorter (2.35 Å) and one longer (2.38 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+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one Cl1- atom. The C–C bond length is 1.28 Å. The C–Cl bond length is 2.65 Å. In the third C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.62 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.60 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. In the sixth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ and one C+1.75+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.},

  doi          = {10.17188/1286608},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {9}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1286608

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 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
Materials Data on YH24C9N6(ClO)3 by Materials Project

Dataset The Materials Project

YCl6YC18H48(N2O)6 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three YC18H48(N2O)6 clusters and three YCl6 clusters. In each YC18H48(N2O)6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.25 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a tetrahedral geometrymore »« less

Similar Records