Materials Data on Zn(BH4)2 by Materials Project

doi:10.17188/1272988

Title: Materials Data on Zn(BH4)2 by Materials Project

Abstract

Zn(BH4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Zn(BH4)2 sheet oriented in the (0, 1, 0) direction. Zn2+ is bonded in a 6-coordinate geometry to eight H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.88–2.22 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site,more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-604315

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Zn(BH4)2; B-H-Zn

OSTI Identifier:: 1272988

DOI:: 10.17188/1272988

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                    The Materials Project. Materials Data on Zn(BH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272988.

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                    The Materials Project. Materials Data on Zn(BH4)2 by Materials Project.  United States.  doi:10.17188/1272988.

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                    The Materials Project. 2020.  
"Materials Data on Zn(BH4)2 by Materials Project".  United States.  doi:10.17188/1272988.  https://www.osti.gov/servlets/purl/1272988. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1272988,

  title        = {Materials Data on Zn(BH4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn(BH4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Zn(BH4)2 sheet oriented in the (0, 1, 0) direction. Zn2+ is bonded in a 6-coordinate geometry to eight H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.88–2.22 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom.},

  doi          = {10.17188/1272988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Materials Data on Zn(BH4)2 by Materials Project

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Zn(BH4)2 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Zn2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (1.88 Å) and four longer (2.18 Å) Zn–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.24 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry tomore » one Zn2+ and one B3- atom.« less
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Ca(BH4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CaB2H6 ribbons oriented in the (0, 0, 1) direction. In each CaB2H6 ribbon, Ca2+ is bonded in a 8-coordinate geometry to two equivalent B3- and six H+0.50+ atoms. Both Ca–B bond lengths are 2.78 Å. There are a spread of Ca–H bond distances ranging from 2.37–2.58 Å. B3- is bonded in a trigonal planar geometry to one Ca2+ and three H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.23 Å. There are three inequivalent H+0.50+ sites.more »« less
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Ca(BH4)2 crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four 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 equivalent Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometrymore »« less
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Mg(BH4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to eight H+0.50+ atoms to form MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.07 Å) and four longer (2.12 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.11 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra thatmore »« less
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Mg(BH4)2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to eight H+0.50+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.03 Å) and four longer (2.08 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.08 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with onemore »« less

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)