Materials Data on Ca3SiBr2 by Materials Project

doi:10.17188/1274695

Title: Materials Data on Ca3SiBr2 by Materials Project

Dataset
Other Related Research

Abstract

Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. The Ca–Br bond length is 3.46 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are twomore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-568791

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; Ca3SiBr2; Br-Ca-Si

OSTI Identifier:: 1274695

DOI:: https://doi.org/10.17188/1274695

Citation Formats


                    The Materials Project. Materials Data on Ca3SiBr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274695.

Copy to clipboard


                    The Materials Project. Materials Data on Ca3SiBr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274695

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca3SiBr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274695.  https://www.osti.gov/servlets/purl/1274695. Pub date:Wed Jul 22 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1274695,

  title        = {Materials Data on Ca3SiBr2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. The Ca–Br bond length is 3.46 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with three equivalent SiCa6 octahedra and corners with six equivalent BrCa4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°.},

  doi          = {10.17188/1274695},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1274695

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca3SiBr2 by Materials Project

Dataset The Materials Project

Ca3SiBr2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent Si4- and two equivalent Br1- atoms to form CaSi4Br2 octahedra that share corners with four equivalent CaSi4Br2 octahedra, corners with two equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 3.03 Å. Both Ca–Br bond lengths are 3.55 Å. In the second Ca2+ site, Ca2+ is bonded to one Si4-more »« less
Materials Data on Ca3SiBr2 by Materials Project

Dataset The Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. Both Ca–Si bond lengths are 2.88 Å. There are two shorter (3.01 Å) and two longer (3.37 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture ofmore »« less
Materials Data on Ca3SiBr2 by Materials Project

Dataset The Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with twelve equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and faces with two equivalent CaSi3Br3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ca–Br bond lengths are 3.15 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that sharemore »« less
Materials Data on Ca3SiBr2 by Materials Project

Dataset The Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with nine CaSi3Br3 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. All Ca–Br bond lengths are 2.99 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form distorted CaSi3Br3 octahedra that share corners with twelve CaBr6more »« less
Materials Data on Ca3SiBr2 by Materials Project

Dataset The Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with nine CaSi3Br3 octahedra, edges with three equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are three shorter (3.11 Å) and three longer (3.13 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to three equivalentmore »« less

Similar Records