Materials Data on LiV2S2(O4F3)2 by Materials Project

doi:10.17188/1298929

Title: Materials Data on LiV2S2(O4F3)2 by Materials Project

Dataset
Other Related Research

Abstract

LiV2S2(O4F3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. There are one shorter (1.95 Å) and one longer (2.40 Å) Li–F bond lengths. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.84 Å) and one longer (1.86 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.98 Å. In the second V+4.50+ site, V+4.50+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.93 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.00 Å. There are two inequivalent S6+ sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-769600

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; LiV2S2(O4F3)2; F-Li-O-S-V

OSTI Identifier:: 1298929

DOI:: https://doi.org/10.17188/1298929

Citation Formats


                    The Materials Project. Materials Data on LiV2S2(O4F3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298929.

Copy to clipboard


                    The Materials Project. Materials Data on LiV2S2(O4F3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298929

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on LiV2S2(O4F3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298929.  https://www.osti.gov/servlets/purl/1298929. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1298929,

  title        = {Materials Data on LiV2S2(O4F3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiV2S2(O4F3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. There are one shorter (1.95 Å) and one longer (2.40 Å) Li–F bond lengths. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.84 Å) and one longer (1.86 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.98 Å. In the second V+4.50+ site, V+4.50+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.93 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.42–1.60 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of S–O bond distances ranging from 1.43–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.50+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one V+4.50+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms.},

  doi          = {10.17188/1298929},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1298929

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li3V2S2(O4F3)2 by Materials Project

Dataset The Materials Project

Li3V2S2(O4F3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted L-shaped geometry to one O2- and one F1- atom. The Li–O bond length is 1.93 Å. The Li–F bond length is 1.91 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- and two F1- atoms. There are one shorter (1.95 Å) and one longer (2.65 Å) Li–O bond lengths. There are one shorter (1.92 Å) and one longer (2.67 Å) Li–F bond lengths. Inmore »« less
Materials Data on AgAsS16N16(O4F3)2 by Materials Project

Dataset The Materials Project

AgS12(N2O)6(N2S2O)2AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AgS12(N2O)6 clusters, two AsF6 clusters, and two N2S2O clusters. In each AgS12(N2O)6 cluster, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.83–3.24 Å. There are twelve inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. In the second N3+ site, N3+ is bonded in amore »« less
Materials Data on KFe2P3(O4F3)2 by Materials Project

Dataset The Materials Project

KFe2P3(O4F3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.22 Å. There are a spread of K–F bond distances ranging from 2.79–3.20 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spreadmore »« less
Materials Data on RbCu3P3(O4F3)2 by Materials Project

Dataset The Materials Project

RbCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.27 Å. Both Rb–F bond lengths are 3.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and one F1- atom to form distorted CuO3F tetrahedra that share corners with three PO2F2 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.15 Å. The Cu–F bond length is 2.03 Å. In themore »« less
Materials Data on KCu3P3(O4F3)2 by Materials Project

Dataset The Materials Project

KCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are two shorter (2.73 Å) and two longer (3.08 Å) K–O bond lengths. There are four shorter (3.01 Å) and two longer (3.22 Å) K–F bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with three CuO4F2 octahedra, corners with four PO2F2 tetrahedra, and a faceface with one CuO4F2 octahedra.more »« less

Similar Records