Materials Data on Rb4(ZnAs)7 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1695017
- Report Number(s):
- mp-1199025
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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