Materials Data on LiBH6N by Materials Project

doi:10.17188/1651593

Title: Materials Data on LiBH6N by Materials Project

Dataset
Other Related Research

Abstract

LiBNH6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two LiBNH6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one N2- and six H+0.67+ atoms to form distorted LiH6N hexagonal pyramids that share edges with three BH4 tetrahedra. The Li–N bond length is 2.11 Å. There are a spread of Li–H bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one N2- and six H+0.67+ atoms. The Li–N bond length is 2.10 Å. There are a spread of Li–H bond distances ranging from 2.01–2.17 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share edges with two equivalent LiH6N hexagonal pyramids. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share an edgeedge with one LiH6N hexagonal pyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1202697

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; LiBH6N; B-H-Li-N

OSTI Identifier:: 1651593

DOI:: https://doi.org/10.17188/1651593

Citation Formats


                    The Materials Project. Materials Data on LiBH6N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651593.

Copy to clipboard


                    The Materials Project. Materials Data on LiBH6N by Materials Project.  United States.  doi:https://doi.org/10.17188/1651593

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on LiBH6N by Materials Project".  United States.  doi:https://doi.org/10.17188/1651593.  https://www.osti.gov/servlets/purl/1651593. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1651593,

  title        = {Materials Data on LiBH6N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBNH6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two LiBNH6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one N2- and six H+0.67+ atoms to form distorted LiH6N hexagonal pyramids that share edges with three BH4 tetrahedra. The Li–N bond length is 2.11 Å. There are a spread of Li–H bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one N2- and six H+0.67+ atoms. The Li–N bond length is 2.10 Å. There are a spread of Li–H bond distances ranging from 2.01–2.17 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share edges with two equivalent LiH6N hexagonal pyramids. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share an edgeedge with one LiH6N hexagonal pyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the tenth H+0.67+ site, H+0.67+ is bonded in a 1-coordinate geometry to two Li1+ and one B3- atom. In the eleventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.},

  doi          = {10.17188/1651593},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1651593

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