Materials Data on K4Mn(AsS4)2 by Materials Project

doi:10.17188/1271749

Title: Materials Data on K4Mn(AsS4)2 by Materials Project

Dataset
Other Related Research

Abstract

K4Mn(AsS4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with four equivalent MnS6 octahedra, corners with two equivalent AsS4 tetrahedra, edges with two equivalent KS6 octahedra, and edges with two equivalent AsS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of K–S bond distances ranging from 3.28–3.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.76 Å. In the fifth K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent AsS4 tetrahedra, edges with two equivalent KS6 octahedra, edges with twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-560965

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; K4Mn(AsS4)2; As-K-Mn-S

OSTI Identifier:: 1271749

DOI:: https://doi.org/10.17188/1271749

Citation Formats


                    The Materials Project. Materials Data on K4Mn(AsS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271749.

Copy to clipboard


                    The Materials Project. Materials Data on K4Mn(AsS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271749

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on K4Mn(AsS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271749.  https://www.osti.gov/servlets/purl/1271749. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1271749,

  title        = {Materials Data on K4Mn(AsS4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4Mn(AsS4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with four equivalent MnS6 octahedra, corners with two equivalent AsS4 tetrahedra, edges with two equivalent KS6 octahedra, and edges with two equivalent AsS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of K–S bond distances ranging from 3.28–3.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.76 Å. In the fifth K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent AsS4 tetrahedra, edges with two equivalent KS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with two equivalent AsS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.20–3.30 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, an edgeedge with one MnS6 octahedra, and edges with three AsS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mn–S bond distances ranging from 2.55–2.79 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share a cornercorner with one KS6 octahedra, an edgeedge with one KS6 octahedra, and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of As–S bond distances ranging from 2.16–2.22 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share a cornercorner with one KS6 octahedra, an edgeedge with one KS6 octahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of As–S bond distances ranging from 2.17–2.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Mn2+, and one As5+ atom. In the second S2- site, S2- is bonded to four K1+ and one As5+ atom to form distorted SK4As trigonal bipyramids that share a cornercorner with one SK4MnAs octahedra, corners with two SK4As trigonal bipyramids, an edgeedge with one SK4MnAs octahedra, and edges with two SK4As trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Mn2+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded to four K1+ and one As5+ atom to form distorted SK4As trigonal bipyramids that share corners with two equivalent SK4MnAs octahedra, a cornercorner with one SK4As trigonal bipyramid, an edgeedge with one SK4MnAs octahedra, and edges with two SK4As trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–65°. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one As5+ atom. In the seventh S2- site, S2- is bonded to four K1+, one Mn2+, and one As5+ atom to form distorted SK4MnAs octahedra that share corners with three SK4As trigonal bipyramids, an edgeedge with one SK4MnAs octahedra, and edges with two SK4As trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Mn2+, and one As5+ atom.},

  doi          = {10.17188/1271749},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1271749

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on K3Sm(AsS4)2 by Materials Project

Dataset The Materials Project

K3Sm(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.61 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to eight S2- atoms. There are a spread of K–Smore »« less
Materials Data on K3Dy(AsS4)2 by Materials Project

Dataset The Materials Project

K3Dy(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.52 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.82 Å. In the third K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distancesmore »« less
Materials Data on K3Nd(AsS4)2 by Materials Project

Dataset The Materials Project

K3Nd(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.61 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. There are two shorter (3.18more »« less
Materials Data on TlSb3(AsS4)2 by Materials Project

Dataset The Materials Project

TlSb3(AsS4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.20–3.58 Å. There are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There aremore »« less
Materials Data on Eu3(AsS4)2 by Materials Project

Dataset The Materials Project

Eu3(AsS4)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.94–3.43 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.23 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Eu2+ and one As5+ atom to form corner-sharing SEu3As trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometrymore »« less

Similar Records