Materials Data on K3Gd(BH4)6 by Materials Project

doi:10.17188/1704225

Title: Materials Data on K3Gd(BH4)6 by Materials Project

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Abstract

K3Gd(BH4)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to seven H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.55–2.92 Å. In the second K1+ site, K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra. There are a spread of K–H bond distances ranging from 2.68–2.85 Å. Gd3+ is bonded to twelve H+0.50+ atoms to form distorted GdH12 cuboctahedra that share corners with two equivalent BH4 tetrahedra, edges with two equivalent BH4 tetrahedra, and faces with two equivalent BH4 tetrahedra. There are a spread of Gd–H bond distances ranging from 2.23–2.41 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra and an edgeedge with one GdH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1194976

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; K3Gd(BH4)6; B-Gd-H-K

OSTI Identifier:: 1704225

DOI:: https://doi.org/10.17188/1704225

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                    The Materials Project. Materials Data on K3Gd(BH4)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1704225.

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                    The Materials Project. Materials Data on K3Gd(BH4)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704225

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                    The Materials Project. 2019.  
"Materials Data on K3Gd(BH4)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704225.  https://www.osti.gov/servlets/purl/1704225. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1704225,

  title        = {Materials Data on K3Gd(BH4)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Gd(BH4)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to seven H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.55–2.92 Å. In the second K1+ site, K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra. There are a spread of K–H bond distances ranging from 2.68–2.85 Å. Gd3+ is bonded to twelve H+0.50+ atoms to form distorted GdH12 cuboctahedra that share corners with two equivalent BH4 tetrahedra, edges with two equivalent BH4 tetrahedra, and faces with two equivalent BH4 tetrahedra. There are a spread of Gd–H bond distances ranging from 2.23–2.41 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra and an edgeedge with one GdH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one GdH12 cuboctahedra and a cornercorner with one KH6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra and a faceface with one GdH12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Gd3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Gd3+ and one B3- atom.},

  doi          = {10.17188/1704225},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1704225

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