Materials Data on Na3B5Se9 by Materials Project
Na3B5Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.56 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.58 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.50 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) B–Se bond lengths. In the third B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the fourth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the fifth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) B–Se bond lengths. In the sixth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the seventh B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the eighth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the ninth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the tenth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and two B3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and two B3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ 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:
- 1263335
- Report Number(s):
- mp-531600
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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