Materials Data on KSc(BH4)4 by Materials Project

doi:10.17188/1695916

Title: Materials Data on KSc(BH4)4 by Materials Project

Dataset
Other Related Research

Abstract

KSc(BH4)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two KSc(BH4)4 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a bent 150 degrees geometry to two H+0.50+ atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) K–H bond lengths. Sc3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Sc–H bond distances ranging from 2.10–2.43 Å. There are three 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 1.20–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the third 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 1.21–1.24 Å. There are ten inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1199838

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; KSc(BH4)4; B-H-K-Sc

OSTI Identifier:: 1695916

DOI:: https://doi.org/10.17188/1695916

Citation Formats


                    The Materials Project. Materials Data on KSc(BH4)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695916.

Copy to clipboard


                    The Materials Project. Materials Data on KSc(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695916

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on KSc(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695916.  https://www.osti.gov/servlets/purl/1695916. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1695916,

  title        = {Materials Data on KSc(BH4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KSc(BH4)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two KSc(BH4)4 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a bent 150 degrees geometry to two H+0.50+ atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) K–H bond lengths. Sc3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Sc–H bond distances ranging from 2.10–2.43 Å. There are three 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 1.20–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the third 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 1.21–1.24 Å. There are ten inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees 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 Sc3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Sc3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one K1+ and one B3- atom.},

  doi          = {10.17188/1695916},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1695916

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on KSc(BH4)4 by Materials Project

Dataset The Materials Project

KSc(BH4)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to four H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.72–2.83 Å. Sc3+ is bonded to twelve H+0.50+ atoms to form distorted ScH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Sc–H bond distances ranging from 2.13–2.25 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 faceface with one ScH12 cuboctahedra. There aremore »« less
Materials Data on U(BH4)4 by Materials Project

Dataset The Materials Project

U(BH4)4 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. U4+ is bonded in a 10-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of U–H bond distances ranging from 2.26–2.45 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 is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.25 Å) B–H bondmore »« less
Materials Data on Hf(BH4)4 by Materials Project

Dataset The Materials Project

Hf(BH4)4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Hf(BH4)4 cluster. Hf4+ is bonded to twelve equivalent H+0.50+ atoms to form HfH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Hf–H bond lengths are 2.13 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one HfH12 cuboctahedra. There is one shorter (1.19 Å) and three longer (1.25 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-bondmore »« less
Materials Data on Np(BH4)4 by Materials Project

Dataset The Materials Project

Np(BH4)4 is Protactinium structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two Np(BH4)4 clusters. Np4+ is bonded to twelve H+0.50+ atoms to form NpH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are eight shorter (2.25 Å) and four longer (2.26 Å) Np–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one NpH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.26 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+more »« less
Materials Data on U(BH4)4 by Materials Project

Dataset The Materials Project

U(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two U(BH4)4 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 10-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of U–H bond distances ranging from 2.28–2.40 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 is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms.more »« less

Similar Records