Materials Data on Cr2(PS4)3 by Materials Project

doi:10.17188/1305575

Title: Materials Data on Cr2(PS4)3 by Materials Project

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Abstract

Cr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr2(PS4)3 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form distorted PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. In the third P5+ site, P5+more »« less

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

Other Number(s):: mp-778446

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; Cr-P-S; Cr2(PS4)3; crystal structure

OSTI Identifier:: 1305575

DOI:: https://doi.org/10.17188/1305575

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                    Materials Data on Cr2(PS4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305575.

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                    Materials Data on Cr2(PS4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305575

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                    2020.  
"Materials Data on Cr2(PS4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305575.  https://www.osti.gov/servlets/purl/1305575. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1305575,

  title        = {Materials Data on Cr2(PS4)3 by Materials Project},

  
  abstractNote = {Cr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr2(PS4)3 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form distorted PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr+4.50+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr+4.50+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom.},

  doi          = {10.17188/1305575},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

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

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

}

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DOI: https://doi.org/10.17188/1305575

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