Materials Data on Cs2NaAl(PO4)2 by Materials Project
Cs2NaAl(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.63 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.59 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.69 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.52 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.32 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with two AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NaO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NaO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with two AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Na1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Na1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one P5+ 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:
- 1276906
- Report Number(s):
- mp-581862
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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