Materials Data on H6PbCNF3 by Materials Project

doi:10.17188/1662515

Title: Materials Data on H6PbCNF3 by Materials Project

Dataset
Other Related Research

Abstract

CH3NH3Pb2CNH6F6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two methylammonium molecules and one Pb2CNH6F6 sheet oriented in the (0, 0, 1) direction. In the Pb2CNH6F6 sheet, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.63 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.68 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. In the second C2- site, C2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sun May 13 00:00:00 EDT 2018

Other Number(s):: mp-1097019

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; H6PbCNF3; C-F-H-N-Pb

OSTI Identifier:: 1662515

DOI:: https://doi.org/10.17188/1662515

Citation Formats


                    The Materials Project. Materials Data on H6PbCNF3 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1662515.

Copy to clipboard


                    The Materials Project. Materials Data on H6PbCNF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662515

Copy to clipboard


                    The Materials Project. 2018.  
"Materials Data on H6PbCNF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662515.  https://www.osti.gov/servlets/purl/1662515. Pub date:Sun May 13 00:00:00 EDT 2018

Copy to clipboard


                    
@article{osti_1662515,

  title        = {Materials Data on H6PbCNF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3NH3Pb2CNH6F6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two methylammonium molecules and one Pb2CNH6F6 sheet oriented in the (0, 0, 1) direction. In the Pb2CNH6F6 sheet, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.63 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.68 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. In the second C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.68 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Pb2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Pb2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two Pb2+ atoms.},

  doi          = {10.17188/1662515},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 13 00:00:00 EDT 2018},

  month        = {Sun May 13 00:00:00 EDT 2018}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1662515

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