Materials Data on K3B12H12Br by Materials Project

doi:10.17188/1279466

Title: Materials Data on K3B12H12Br by Materials Project

Dataset
Other Related Research

Abstract

K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight hydrogen molecules and one K3B12H4Br framework. In the K3B12H4Br framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four B1- atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) K–B bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six B1- and two H+0.83+ atoms. There are two shorter (2.95 Å) and four longer (3.22 Å) K–B bond lengths. Both K–H bond lengths are 3.03 Å. In the third K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four B1- atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) K–B bond lengths. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to one K1+, one B1-, and one H+0.83+ atom. The B–B bond length is 1.59 Å. The B–H bond length is 1.47 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to two K1+ and one H+0.83+ atom. The B–H bond lengthmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-634464

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; K3B12H12Br; B-Br-H-K

OSTI Identifier:: 1279466

DOI:: https://doi.org/10.17188/1279466

Citation Formats


                    The Materials Project. Materials Data on K3B12H12Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279466.

Copy to clipboard


                    The Materials Project. Materials Data on K3B12H12Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1279466

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on K3B12H12Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1279466.  https://www.osti.gov/servlets/purl/1279466. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1279466,

  title        = {Materials Data on K3B12H12Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight hydrogen molecules and one K3B12H4Br framework. In the K3B12H4Br framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four B1- atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) K–B bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six B1- and two H+0.83+ atoms. There are two shorter (2.95 Å) and four longer (3.22 Å) K–B bond lengths. Both K–H bond lengths are 3.03 Å. In the third K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four B1- atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) K–B bond lengths. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to one K1+, one B1-, and one H+0.83+ atom. The B–B bond length is 1.59 Å. The B–H bond length is 1.47 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to two K1+ and one H+0.83+ atom. The B–H bond length is 1.38 Å. In the third B1- site, B1- is bonded in a distorted single-bond geometry to one K1+ and one H+0.83+ atom. The B–H bond length is 1.61 Å. In the fourth B1- site, B1- is bonded in a distorted L-shaped geometry to one B1-, one H+0.83+, and one Br1- atom. The B–H bond length is 1.60 Å. The B–Br bond length is 2.27 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a 4-coordinate geometry to four B1- atoms. The H–B bond length is 1.60 Å. In the second H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one K1+ and two equivalent B1- atoms. In the third H+0.83+ site, H+0.83+ is bonded in a 4-coordinate geometry to four B1- atoms. There is one shorter (1.47 Å) and two longer (1.61 Å) H–B bond length. In the fourth H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one K1+ and two equivalent B1- atoms. Both H–B bond lengths are 1.38 Å. Br1- is bonded in a linear geometry to two equivalent B1- atoms.},

  doi          = {10.17188/1279466},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

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

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

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1279466

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records