Materials Data on Cu5Si4(HO7)2 by Materials Project

doi:10.17188/1286576

Title: Materials Data on Cu5Si4(HO7)2 by Materials Project

Dataset
Other Related Research

Abstract

Cu5Si4(HO7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-709325

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; Cu5Si4(HO7)2; Cu-H-O-Si

OSTI Identifier:: 1286576

DOI:: https://doi.org/10.17188/1286576

Citation Formats


                    The Materials Project. Materials Data on Cu5Si4(HO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286576.

Copy to clipboard


                    The Materials Project. Materials Data on Cu5Si4(HO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286576

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Cu5Si4(HO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286576.  https://www.osti.gov/servlets/purl/1286576. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1286576,

  title        = {Materials Data on Cu5Si4(HO7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu5Si4(HO7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom.},

  doi          = {10.17188/1286576},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1286576

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on BaSiP4(HO7)2 by Materials Project

Dataset The Materials Project

BaSiP4(HO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.76 Å) and four longer (1.80 Å) Si–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SiO6 octahedra and a cornercornermore »« less
Materials Data on BaAl3P2(HO7)2 by Materials Project

Dataset The Materials Project

BaAl3P2(HO7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.99 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.86 Å) and two longer (1.89 Å) Al–O bond length. In the second Al site, Al ismore »« less
Materials Data on Cs2SiP4(HO7)2 by Materials Project

Dataset The Materials Project

Cs2SiP4(HO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.36 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to sixmore »« less
Materials Data on Na2Al3P3(HO7)2 by Materials Project

Dataset The Materials Project

Na2Al3P3(HO7)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the second 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 2.34–3.00 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners withmore »« less
Materials Data on Ba3As4(HO7)2 by Materials Project

Dataset The Materials Project

Ba3As4(HO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are amore »« less

Similar Records