Materials Data on B3H7C2S by Materials Project

doi:10.17188/1707369

Title: Materials Data on B3H7C2S by Materials Project

Dataset
Other Related Research

Abstract

BHB2C2H6S crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B2C2H6S clusters. In each B2C2H6S cluster, there are six inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the second B1+ site, B1+ is bonded in a distorted trigonal planar geometry to two C4- and one H1+ atom. There is one shorter (1.72 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the third B1+ site, B1+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.19 Å. In the fourth B1+ site, B1+ is bonded in a distorted trigonal non-coplanar geometry to one C4- and two H1+ atoms. The B–C bond length is 1.63 Å. There is one shorter (1.19 Å) and one longer (1.42 Å) B–H bond length. In the fifth B1+ site, B1+ is bonded in a water-like geometry to onemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1194767

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; B3H7C2S; B-C-H-S

OSTI Identifier:: 1707369

DOI:: https://doi.org/10.17188/1707369

Citation Formats


                    The Materials Project. Materials Data on B3H7C2S by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707369.

Copy to clipboard


                    The Materials Project. Materials Data on B3H7C2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1707369

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on B3H7C2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1707369.  https://www.osti.gov/servlets/purl/1707369. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1707369,

  title        = {Materials Data on B3H7C2S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BHB2C2H6S crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B2C2H6S clusters. In each B2C2H6S cluster, there are six inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the second B1+ site, B1+ is bonded in a distorted trigonal planar geometry to two C4- and one H1+ atom. There is one shorter (1.72 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the third B1+ site, B1+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.19 Å. In the fourth B1+ site, B1+ is bonded in a distorted trigonal non-coplanar geometry to one C4- and two H1+ atoms. The B–C bond length is 1.63 Å. There is one shorter (1.19 Å) and one longer (1.42 Å) B–H bond length. In the fifth B1+ site, B1+ is bonded in a water-like geometry to one H1+ and one S2- atom. The B–H bond length is 1.28 Å. The B–S bond length is 1.91 Å. In the sixth B1+ site, B1+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to three B1+, one C4-, and one S2- atom. The C–C bond length is 1.60 Å. The C–S bond length is 1.79 Å. In the second C4- site, C4- is bonded in a 5-coordinate geometry to three B1+, one C4-, and one S2- atom. The C–S bond length is 1.81 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the fourth C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the fifth C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the sixth C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the eighteenth H1+ site, H1+ is bonded in an L-shaped geometry to two B1+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C4- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two C4- atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B1+ and two C4- atoms.},

  doi          = {10.17188/1707369},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

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

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

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1707369

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