Materials Data on CsMnGa2P3(H2O7)2 by Materials Project

doi:10.17188/1723786

Title: Materials Data on CsMnGa2P3(H2O7)2 by Materials Project

Dataset
Other Related Research

Abstract

CsMnGa2P3(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.60 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that sharemore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1204881

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cs-Ga-H-Mn-O-P; CsMnGa2P3(H2O7)2; crystal structure

OSTI Identifier:: 1723786

DOI:: https://doi.org/10.17188/1723786

Citation Formats


                    Materials Data on CsMnGa2P3(H2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1723786.

Copy to clipboard


                    Materials Data on CsMnGa2P3(H2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1723786

Copy to clipboard


                    2020.  
"Materials Data on CsMnGa2P3(H2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1723786.  https://www.osti.gov/servlets/purl/1723786. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1723786,

  title        = {Materials Data on CsMnGa2P3(H2O7)2 by Materials Project},

  
  abstractNote = {CsMnGa2P3(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.60 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids and an edgeedge with one MnO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Mn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom.},

  doi          = {10.17188/1723786},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1723786

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on KFeP4(H2O7)2 by Materials Project

Dataset

KFe(H2P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.03 Å) Fe–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercornermore »« less
Materials Data on K3NaP4(H2O7)2 by Materials Project

Dataset

K3NaP4(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.27 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.46 Å) and twomore »« less
Materials Data on KAlP4(H2O7)2 by Materials Project

Dataset

KAlP4(H2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. 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 AlO6 octahedra and a cornercorner with onemore »« less
Materials Data on CaAl2Si4(H2O7)2 by Materials Project

Dataset

CaAl2Si4(HO7)2H2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen molecules and one CaAl2Si4(HO7)2 framework. In the CaAl2Si4(HO7)2 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four SiO4 tetrahedra and edges with two equivalent AlO4 tetrahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Al–O bondmore »« less
Materials Data on KB6P(H2O7)2 by Materials Project

Dataset

KB6P(H2O7)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.87 Å) and four longer (3.02 Å) K–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is twomore »« less

Similar Records