Materials Data on CuH16(ClO8)2 by Materials Project

doi:10.17188/1286080

Title: Materials Data on CuH16(ClO8)2 by Materials Project

Dataset
Other Related Research

Abstract

Cu(H2O)6(H2O)2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two copper hexahydrate molecules, four water molecules, and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-705846

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; CuH16(ClO8)2; Cl-Cu-H-O

OSTI Identifier:: 1286080

DOI:: https://doi.org/10.17188/1286080

Citation Formats


                    The Materials Project. Materials Data on CuH16(ClO8)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286080.

Copy to clipboard


                    The Materials Project. Materials Data on CuH16(ClO8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286080

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CuH16(ClO8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286080.  https://www.osti.gov/servlets/purl/1286080. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1286080,

  title        = {Materials Data on CuH16(ClO8)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu(H2O)6(H2O)2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two copper hexahydrate molecules, four water molecules, and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.},

  doi          = {10.17188/1286080},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1286080

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca8MgSi4(ClO8)2 by Materials Project

Dataset The Materials Project

Ca8Mg(SiO4)4Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.59 Å) and one longer (2.69 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bondmore »« less
Materials Data on NiH16(ClO8)2 (SG:14) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on TiBi8W(ClO8)2 by Materials Project

Dataset The Materials Project

TiWBi8(O8Cl)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of W–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent Bi3+ sites. In the firstmore »« less
Materials Data on NiH16(ClO8)2 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Na3Cd4P6H10(ClO8)3 by Materials Project

Dataset The Materials Project

Na3Cd4P6H10(O8Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. There are one shorter (2.93 Å) and one longer (3.08 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded inmore »« less

Similar Records