Materials Data on SiAs2 by Materials Project

doi:10.17188/1315963

Title: Materials Data on SiAs2 by Materials Project

Dataset
Other Related Research

Abstract

SiAs2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two SiAs2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As2- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.41–2.46 Å. In the second Si4+ site, Si4+ is bonded to four As2- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.38–2.41 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent As2- atoms. Both As–As bond lengths are 2.51 Å. In the second As2- site, As2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent As2- atoms. In the third As2- site, As2- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. In the fourth As2- site, As2- is bonded in a distorted T-shaped geometry to three Si4+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-978553

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; SiAs2; As-Si

OSTI Identifier:: 1315963

DOI:: https://doi.org/10.17188/1315963

Citation Formats


                    The Materials Project. Materials Data on SiAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315963.

Copy to clipboard


                    The Materials Project. Materials Data on SiAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315963

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on SiAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315963.  https://www.osti.gov/servlets/purl/1315963. Pub date:Sat Jul 18 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1315963,

  title        = {Materials Data on SiAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SiAs2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two SiAs2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As2- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.41–2.46 Å. In the second Si4+ site, Si4+ is bonded to four As2- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.38–2.41 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent As2- atoms. Both As–As bond lengths are 2.51 Å. In the second As2- site, As2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent As2- atoms. In the third As2- site, As2- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. In the fourth As2- site, As2- is bonded in a distorted T-shaped geometry to three Si4+ atoms.},

  doi          = {10.17188/1315963},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1315963

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SiAs2 by Materials Project

Dataset The Materials Project

SiAs2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent As2- atoms to form SiAs6 octahedra that share corners with twelve equivalent SiAs6 octahedra and corners with six equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–As bond lengths are 2.55 Å. As2- is bonded to three equivalent Si4+ and one As2- atom to form distorted AsSi3As tetrahedra that share corners with three equivalent SiAs6 octahedra and corners with fifteen equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–As bond length ismore » 2.45 Å.« less
Materials Data on Sr3(SiAs2)2 by Materials Project

Dataset The Materials Project

Sr3(SiAs2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As+1.50- atoms to form SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with four equivalent SiSiAs3 tetrahedra, edges with nine SrAs6 octahedra, and edges with two equivalent SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are two shorter (3.16 Å) and four longer (3.20 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded to six As+1.50- atoms to form SrAs6 octahedra that share cornersmore »« less
Materials Data on Ba3(SiAs2)2 by Materials Project

Dataset The Materials Project

Ba3(SiAs2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As+1.50- atoms to form BaAs6 octahedra that share corners with four BaAs6 octahedra, corners with four equivalent SiSiAs3 tetrahedra, edges with nine BaAs6 octahedra, and edges with two equivalent SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–As bond distances ranging from 3.31–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six As+1.50- atoms to form BaAs6 octahedra that share corners with fourmore »« less
Materials Data on Ca3(SiAs2)2 by Materials Project

Dataset The Materials Project

Ca3Si2As4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+1.50- atoms to form CaAs6 octahedra that share corners with four CaAs6 octahedra, corners with four SiSiAs3 tetrahedra, edges with nine CaAs6 octahedra, and edges with two equivalent SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ca–As bond distances ranging from 2.99–3.18 Å. In the second Ca2+ site, Ca2+ is bonded to six As+1.50- atoms to form CaAs6 octahedra that share corners with four CaAs6more »« less
Materials Data on Eu3(SiAs2)2 by Materials Project

Dataset The Materials Project

Eu3(SiAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six As+1.50- atoms to form EuAs6 octahedra that share corners with four EuAs6 octahedra, corners with eight SiSiAs3 tetrahedra, edges with eight EuAs6 octahedra, and an edgeedge with one SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Eu–As bond distances ranging from 3.06–3.23 Å. In the second Eu2+ site, Eu2+ is bonded to six As+1.50- atoms to form EuAs6 octahedra that share corners with four EuAs6more »« less

Similar Records