Materials Data on Ba2ZnFe2F14 by Materials Project

doi:10.17188/1339682

Title: Materials Data on Ba2ZnFe2F14 by Materials Project

Dataset
Other Related Research

Abstract

Ba2Fe2ZnF14 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Ba–F bond distances ranging from 2.63–3.14 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, edges with two equivalent ZnF6 octahedra, a faceface with one FeF6 octahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ba–F bond distances ranging from 2.66–3.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedramore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mvc-15137

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; Ba2ZnFe2F14; Ba-F-Fe-Zn

OSTI Identifier:: 1339682

DOI:: https://doi.org/10.17188/1339682

Citation Formats


                    The Materials Project. Materials Data on Ba2ZnFe2F14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1339682.

Copy to clipboard


                    The Materials Project. Materials Data on Ba2ZnFe2F14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1339682

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba2ZnFe2F14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1339682.  https://www.osti.gov/servlets/purl/1339682. Pub date:Thu Jun 04 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1339682,

  title        = {Materials Data on Ba2ZnFe2F14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Fe2ZnF14 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Ba–F bond distances ranging from 2.63–3.14 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, edges with two equivalent ZnF6 octahedra, a faceface with one FeF6 octahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ba–F bond distances ranging from 2.66–3.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one ZnF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–F bond distances ranging from 1.87–2.12 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Fe–F bond distances ranging from 1.81–2.00 Å. Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with three BaF12 cuboctahedra, corners with three FeF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one FeF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 1.97–2.10 Å. There are fourteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Zn atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the fourth F site, F is bonded in a distorted water-like geometry to two equivalent Ba, one Fe, and one Zn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Fe, and one Zn atom. In the eighth F site, F is bonded in a 2-coordinate geometry to two equivalent Ba, one Fe, and one Zn atom. In the ninth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the tenth F site, F is bonded in a distorted water-like geometry to one Ba and one Fe atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to two Ba and one Zn atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Ba atoms. In the fourteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Ba, one Fe, and one Zn atom.},

  doi          = {10.17188/1339682},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1339682

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