U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Rb4(ZnAs)7 by Materials Project
Abstract
Rb4(ZnAs)7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six As+2.57- atoms. There are four shorter (3.56 Å) and two longer (3.77 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded to six As+2.57- atoms to form distorted RbAs6 pentagonal pyramids that share corners with twelve ZnAs4 tetrahedra, edges with eight ZnAs4 tetrahedra, and faces with two equivalent RbAs6 pentagonal pyramids. There are two shorter (3.50 Å) and four longer (3.51 Å) Rb–As bond lengths. In the third Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight As+2.57- atoms. There are four shorter (3.70 Å) and four longer (3.93 Å) Rb–As bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As+2.57- atoms to form ZnAs4 tetrahedra that share corners with six ZnAs4 tetrahedra, edges with two equivalent RbAs6 pentagonal pyramids, and edges with four ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.70 Å. In the second Zn2+ site, Zn2+ is bonded to four As+2.57- atoms to form ZnAs4more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199025
- 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; Rb4(ZnAs)7; As-Rb-Zn
- OSTI Identifier:
- 1695017
- DOI:
- https://doi.org/10.17188/1695017
Citation Formats
The Materials Project. Materials Data on Rb4(ZnAs)7 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1695017.
The Materials Project. Materials Data on Rb4(ZnAs)7 by Materials Project. United States. doi:https://doi.org/10.17188/1695017
The Materials Project. 2019.
"Materials Data on Rb4(ZnAs)7 by Materials Project". United States. doi:https://doi.org/10.17188/1695017. https://www.osti.gov/servlets/purl/1695017. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695017,
title = {Materials Data on Rb4(ZnAs)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb4(ZnAs)7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six As+2.57- atoms. There are four shorter (3.56 Å) and two longer (3.77 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded to six As+2.57- atoms to form distorted RbAs6 pentagonal pyramids that share corners with twelve ZnAs4 tetrahedra, edges with eight ZnAs4 tetrahedra, and faces with two equivalent RbAs6 pentagonal pyramids. There are two shorter (3.50 Å) and four longer (3.51 Å) Rb–As bond lengths. In the third Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight As+2.57- atoms. There are four shorter (3.70 Å) and four longer (3.93 Å) Rb–As bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As+2.57- atoms to form ZnAs4 tetrahedra that share corners with six ZnAs4 tetrahedra, edges with two equivalent RbAs6 pentagonal pyramids, and edges with four ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.70 Å. In the second Zn2+ site, Zn2+ is bonded to four As+2.57- atoms to form ZnAs4 tetrahedra that share corners with four equivalent RbAs6 pentagonal pyramids, corners with four ZnAs4 tetrahedra, an edgeedge with one RbAs6 pentagonal pyramid, and edges with four ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.74 Å. In the third Zn2+ site, Zn2+ is bonded to four As+2.57- atoms to form ZnAs4 tetrahedra that share corners with two equivalent RbAs6 pentagonal pyramids, corners with seven ZnAs4 tetrahedra, an edgeedge with one RbAs6 pentagonal pyramid, and edges with three ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.46–2.77 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five As+2.57- atoms. There are one shorter (2.55 Å) and four longer (2.68 Å) Zn–As bond lengths. There are four inequivalent As+2.57- sites. In the first As+2.57- site, As+2.57- is bonded in a 8-coordinate geometry to four Rb1+, three Zn2+, and one As+2.57- atom. The As–As bond length is 2.42 Å. In the second As+2.57- site, As+2.57- is bonded in a 8-coordinate geometry to four Rb1+ and four Zn2+ atoms. In the third As+2.57- site, As+2.57- is bonded in a 8-coordinate geometry to four Rb1+ and four Zn2+ atoms. In the fourth As+2.57- site, As+2.57- is bonded in a 9-coordinate geometry to two equivalent Rb1+ and seven Zn2+ atoms.},
doi = {10.17188/1695017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}