Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project

doi:10.17188/1711945

Title: Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project

Dataset
Other Related Research

Abstract

Cu2Pb5CH6(SO7)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.50 Å. There are three inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.99 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.06 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are three 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 single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1202476

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; Cu2H6Pb5C(SO7)3; C-Cu-H-O-Pb-S

OSTI Identifier:: 1711945

DOI:: https://doi.org/10.17188/1711945

Citation Formats


                    The Materials Project. Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711945.

Copy to clipboard


                    The Materials Project. Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711945

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711945.  https://www.osti.gov/servlets/purl/1711945. Pub date:Fri May 01 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1711945,

  title        = {Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2Pb5CH6(SO7)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.50 Å. There are three inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.99 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.06 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are three 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.60+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.60+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb+3.60+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb+3.60+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one C4+ atom.},

  doi          = {10.17188/1711945},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1711945

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Co8C24(SO7)3 by Materials Project

Dataset The Materials Project

Co3C10O9Co5C14(SO4)3 is alpha La structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Co3C10O9 clusters and four Co5C14(SO4)3 clusters. In each Co3C10O9 cluster, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.77–1.92 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.93 Å. In the third Co2+ site, Co2+ ismore »« less
Materials Data on Fe2(SO7)3 by Materials Project

Dataset The Materials Project

FeO6(Fe(SO5)2)3(O2)3 is Tungsten Carbide-like structured and crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of two chebi:30649 molecules, six molecular oxygen molecules, and two Fe(SO5)2 clusters. In each Fe(SO5)2 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent SO4 tetrahedra. There is threemore »« less
Materials Data on La2(SO7)3 by Materials Project

Dataset The Materials Project

(La2(SO4)3)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six trioxidane molecules and one La2(SO4)3 framework. In the La2(SO4)3 framework, there are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share edges with six SO4 tetrahedra and faces with two equivalent LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.60–2.86 Å. In the second La site, La is bonded in a trigonal planar geometry to three O atoms. All La–O bond lengths are 2.24 Å. There aremore »« less
Materials Data on Rb2CuH12(SO7)2 by Materials Project

Dataset The Materials Project

Rb2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.03 Å. There are a spread of Rb–O bond distances ranging from 2.97–3.26 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In themore »« less
Materials Data on K2ZnH12(SO7)2 by Materials Project

Dataset The Materials Project

K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.08 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. There are six 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 (1.66 Å) H–O bond length. In the second H1+ site,more »« less

Similar Records