Materials Data on Na2In2GeSe6 by Materials Project
Na2In2GeSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share a cornercorner with one GeSe4 tetrahedra, corners with seven InSe4 tetrahedra, corners with three equivalent NaSe4 trigonal pyramids, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.31 Å. In the second Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 trigonal pyramids that share corners with two equivalent GeSe4 tetrahedra, corners with six InSe4 tetrahedra, and corners with three equivalent NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 2.91–3.25 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent NaSe5 trigonal bipyramids, and corners with three equivalent NaSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.63–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, and corners with three equivalent NaSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–2.67 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four InSe4 tetrahedra, a cornercorner with one NaSe5 trigonal bipyramid, corners with two equivalent NaSe4 trigonal pyramids, and an edgeedge with one NaSe5 trigonal bipyramid. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded to two Na1+ and two In3+ atoms to form SeNa2In2 tetrahedra that share corners with four equivalent SeNa2In2 tetrahedra and corners with three equivalent SeNa2InGe trigonal pyramids. In the fourth Se2- site, Se2- is bonded to two Na1+ and two In3+ atoms to form SeNa2In2 tetrahedra that share corners with four equivalent SeNa2In2 tetrahedra and corners with three equivalent SeNa2InGe trigonal pyramids. In the fifth Se2- site, Se2- is bonded to two Na1+, one In3+, and one Ge4+ atom to form distorted corner-sharing SeNa2InGe trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Ge4+ 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:
- 1726582
- Report Number(s):
- mp-1190429
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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