Materials Data on Na2ZnGaF7 by Materials Project
Na2ZnGaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.44–2.84 Å. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent GaF6 octahedra, edges with two equivalent GaF6 octahedra, and edges with four ZnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–F bond distances ranging from 2.23–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.88 Å. In the fourth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids, edges with two equivalent ZnF6 octahedra, and edges with four GaF6 octahedra. There are a spread of Na–F bond distances ranging from 2.42–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.89 Å. In the sixth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with two GaF6 octahedra, an edgeedge with one NaF8 hexagonal bipyramid, edges with two equivalent GaF6 octahedra, and edges with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Na–F bond distances ranging from 2.19–2.86 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four GaF6 octahedra, and edges with four NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Zn–F bond distances ranging from 2.01–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four GaF6 octahedra, and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Zn–F bond distances ranging from 2.01–2.06 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four ZnF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ga–F bond distances ranging from 1.91–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four ZnF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Ga–F bond distances ranging from 1.91–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share a cornercorner with one NaF8 hexagonal bipyramid, corners with four ZnF6 octahedra, and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ga–F bond distances ranging from 1.92–1.94 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing FNa3Ga tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ga3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing FNa3Ga tetrahedra. In the fourth F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing FNa3Ga tetrahedra. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Zn2+, and one Ga3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom.
- 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:
- 1191230
- Report Number(s):
- mp-15547
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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