Materials Data on Mn2Si(H2O3)2 by Materials Project

doi:10.17188/1288001

Title: Materials Data on Mn2Si(H2O3)2 by Materials Project

Dataset
Other Related Research

Abstract

Mn2Si(H2O3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 2.14–2.41 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.63 Å) and two longer (1.69 Å) Si–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. Themore »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-743571

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; Mn2Si(H2O3)2; H-Mn-O-Si

OSTI Identifier:: 1288001

DOI:: https://doi.org/10.17188/1288001

Citation Formats


                    The Materials Project. Materials Data on Mn2Si(H2O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288001.

Copy to clipboard


                    The Materials Project. Materials Data on Mn2Si(H2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288001

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Mn2Si(H2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288001.  https://www.osti.gov/servlets/purl/1288001. Pub date:Mon Aug 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1288001,

  title        = {Materials Data on Mn2Si(H2O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn2Si(H2O3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 2.14–2.41 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.63 Å) and two longer (1.69 Å) Si–O bond length. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mn2+, one Si4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom.},

  doi          = {10.17188/1288001},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1288001

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Re2Ni(H2O3)4 (SG: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 AlP(H2O3)2 by Materials Project

Dataset The Materials Project

AlPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometrymore »« less
Materials Data on AlP(H2O3)2 by Materials Project

Dataset The Materials Project

AlPO4(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore »« less
Materials Data on Sr(H2O3)2 by Materials Project

Dataset The Materials Project

Sr(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.89 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å)more »« less
Materials Data on Ba(H2O3)2 by Materials Project

Dataset The Materials Project

Ba(H2O3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.92 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond lengthmore »« less

Similar Records