Materials Data on Mg3Zn3As4 by Materials Project
Mg3Zn3As4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with six MgAs4 tetrahedra, edges with three ZnAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, and edges with two equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of Mg–As bond distances ranging from 2.60–2.74 Å. In the second Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with six MgAs4 tetrahedra, edges with three ZnAs6 octahedra, an edgeedge with one MgAs4 tetrahedra, and edges with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–58°. There are a spread of Mg–As bond distances ranging from 2.61–2.73 Å. In the third Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with two equivalent MgAs4 tetrahedra, corners with four equivalent ZnAs4 tetrahedra, edges with three ZnAs6 octahedra, and edges with three MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Mg–As bond distances ranging from 2.63–2.85 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with two equivalent ZnAs4 tetrahedra, corners with four equivalent MgAs4 tetrahedra, edges with three ZnAs6 octahedra, and edges with three MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Zn–As bond distances ranging from 2.54–2.73 Å. In the second Zn2+ site, Zn2+ is bonded to six As3- atoms to form distorted ZnAs6 octahedra that share corners with five equivalent ZnAs4 tetrahedra, corners with seven MgAs4 tetrahedra, edges with six ZnAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, and edges with five MgAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.71–3.09 Å. In the third Zn2+ site, Zn2+ is bonded to six As3- atoms to form ZnAs6 octahedra that share a cornercorner with one ZnAs4 tetrahedra, corners with eleven MgAs4 tetrahedra, edges with six ZnAs6 octahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with four MgAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.67–2.97 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two Mg2+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three Mg2+ and four Zn2+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to three Mg2+ and four Zn2+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to four Mg2+ and three 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:
- 1680364
- Report Number(s):
- mp-1222179
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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