Materials Data on K7Hg31 by Materials Project

doi:10.17188/1737941

Title: Materials Data on K7Hg31 by Materials Project

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Abstract

K7Hg31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.72–4.02 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.67–3.69 Å. In the third K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fifth K site, K is bonded in a 10-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.46–3.99 Å. In the sixth K site, K is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.63–3.83 Å. There are twenty inequivalent Hg sites. In the first Hg site, Hg is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1224131

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; K7Hg31; Hg-K

OSTI Identifier:: 1737941

DOI:: https://doi.org/10.17188/1737941

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                    The Materials Project. Materials Data on K7Hg31 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1737941.

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                    The Materials Project. Materials Data on K7Hg31 by Materials Project.  United States.  doi:https://doi.org/10.17188/1737941

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                    The Materials Project. 2020.  
"Materials Data on K7Hg31 by Materials Project".  United States.  doi:https://doi.org/10.17188/1737941.  https://www.osti.gov/servlets/purl/1737941. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1737941,

  title        = {Materials Data on K7Hg31 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K7Hg31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.72–4.02 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.67–3.69 Å. In the third K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fifth K site, K is bonded in a 10-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.46–3.99 Å. In the sixth K site, K is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.63–3.83 Å. There are twenty inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.35 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the fourth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.16 Å. In the fifteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the sixteenth Hg site, Hg is bonded in a body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 2.94 Å. In the seventeenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 3.03 Å. In the eighteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the twentieth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and two equivalent Hg atoms.},

  doi          = {10.17188/1737941},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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