Materials Data on Ca5(GaAs3)2 by Materials Project

doi:10.17188/1192567

Title: Materials Data on Ca5(GaAs3)2 by Materials Project

Dataset
Other Related Research

Abstract

Ca5Ga2As6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+2.67- atoms to form CaAs6 octahedra that share corners with five CaAs6 octahedra, corners with seven equivalent CaAs7 pentagonal bipyramids, edges with two equivalent CaAs6 octahedra, edges with two equivalent CaAs7 pentagonal bipyramids, edges with four equivalent GaAs4 tetrahedra, a faceface with one CaAs6 octahedra, and a faceface with one CaAs7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ca–As bond distances ranging from 3.00–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to seven As+2.67- atoms to form CaAs7 pentagonal bipyramids that share corners with nine CaAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with two equivalent CaAs7 pentagonal bipyramids, edges with two equivalent GaAs4 tetrahedra, faces with two CaAs6 octahedra, and faces with three equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Ca–As bond distances ranging from 3.06–3.23 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.67- atoms to form CaAs6 octahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-17558

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; Ca5(GaAs3)2; As-Ca-Ga

OSTI Identifier:: 1192567

DOI:: https://doi.org/10.17188/1192567

Citation Formats


                    The Materials Project. Materials Data on Ca5(GaAs3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192567.

Copy to clipboard


                    The Materials Project. Materials Data on Ca5(GaAs3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192567

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca5(GaAs3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192567.  https://www.osti.gov/servlets/purl/1192567. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1192567,

  title        = {Materials Data on Ca5(GaAs3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5Ga2As6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+2.67- atoms to form CaAs6 octahedra that share corners with five CaAs6 octahedra, corners with seven equivalent CaAs7 pentagonal bipyramids, edges with two equivalent CaAs6 octahedra, edges with two equivalent CaAs7 pentagonal bipyramids, edges with four equivalent GaAs4 tetrahedra, a faceface with one CaAs6 octahedra, and a faceface with one CaAs7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ca–As bond distances ranging from 3.00–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to seven As+2.67- atoms to form CaAs7 pentagonal bipyramids that share corners with nine CaAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with two equivalent CaAs7 pentagonal bipyramids, edges with two equivalent GaAs4 tetrahedra, faces with two CaAs6 octahedra, and faces with three equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Ca–As bond distances ranging from 3.06–3.23 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.67- atoms to form CaAs6 octahedra that share corners with six equivalent CaAs6 octahedra, corners with four equivalent CaAs7 pentagonal bipyramids, corners with eight equivalent GaAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, faces with two equivalent CaAs6 octahedra, and faces with two equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–52°. There are two shorter (3.02 Å) and four longer (3.03 Å) Ca–As bond lengths. Ga3+ is bonded to four As+2.67- atoms to form GaAs4 tetrahedra that share corners with four equivalent CaAs6 octahedra, corners with four equivalent CaAs7 pentagonal bipyramids, corners with two equivalent GaAs4 tetrahedra, edges with four equivalent CaAs6 octahedra, and edges with two equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ga–As bond distances ranging from 2.50–2.70 Å. There are three inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ga3+ atoms. In the second As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to six Ca2+, one Ga3+, and one As+2.67- atom. The As–As bond length is 2.53 Å. In the third As+2.67- site, As+2.67- is bonded to six Ca2+ and one Ga3+ atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Ga pentagonal bipyramids.},

  doi          = {10.17188/1192567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1192567

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca5(Ga3O7)2 by Materials Project

Dataset The Materials Project

Ca5Ga6O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 pentagonal pyramid, corners with six GaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with two GaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68more »« less
Materials Data on Ca5(AlBi3)2 by Materials Project

Dataset The Materials Project

Ca5Al2Bi6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Al and seven Bi atoms. Both Ca–Al bond lengths are 3.60 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.57 Å. In the second Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with six CaBi6 octahedra, corners with four equivalent AlCa2Bi4 tetrahedra, edges with two equivalent CaBi6 octahedra, edges with two equivalent AlCa2Bi4 tetrahedra, and facesmore »« less
Materials Data on Ca5(GaN2)2 by Materials Project

Dataset The Materials Project

Ca5(GaN2)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.47–2.51 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.42 Å) and two longer (2.47 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are a spreadmore »« less
Materials Data on Ca5(SnAs3)2 by Materials Project

Dataset The Materials Project

Ca5(SnAs3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with five CaAs6 octahedra, corners with six equivalent CaAs7 pentagonal bipyramids, corners with four equivalent SnAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, an edgeedge with one CaAs7 pentagonal bipyramid, edges with two equivalent SnAs4 tetrahedra, a faceface with one CaAs6 octahedra, and faces with two equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread ofmore »« less
Materials Data on Ca5(GaSb3)2 by Materials Project

Dataset The Materials Project

Ca5Ga2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent GaSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.50more »« less

Similar Records