Materials Data on Na13Zr8Si9(PO16)3 by Materials Project
Na13Zr8Si9(PO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.79 Å) and one longer (1.88 Å) Na–O bond length. In the second Na site, Na is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.90 Å. In the third Na site, Na is bonded in a linear geometry to two O atoms. There are one shorter (2.08 Å) and one longer (2.13 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.73 Å. In the fifth Na site, Na is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) Na–O bond length. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the seventh Na site, Na is bonded in a distorted bent 150 degrees geometry to two O atoms. There are one shorter (2.01 Å) and one longer (2.30 Å) Na–O bond lengths. In the eighth Na site, Na is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.64 Å. In the tenth Na site, Na is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.77 Å) and one longer (1.86 Å) Na–O bond length. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.88 Å. In the thirteenth Na site, Na is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.73 Å) and one longer (1.88 Å) Na–O bond length. There are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Zr–O bond distances ranging from 1.79–2.76 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Zr–O bond distances ranging from 1.56–2.52 Å. In the third Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.82–2.78 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.55–2.71 Å. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Zr–O bond distances ranging from 1.58–2.51 Å. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.76–2.84 Å. In the seventh Zr site, Zr is bonded in a distorted linear geometry to five O atoms. There are a spread of Zr–O bond distances ranging from 1.57–2.58 Å. In the eighth Zr site, Zr is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Zr–O bond distances ranging from 1.85–2.57 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.57–2.14 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.34–2.21 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.52–1.85 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.53–1.86 Å. In the fifth Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.57–2.14 Å. In the sixth Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.33–2.22 Å. In the seventh Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.55–2.14 Å. In the eighth Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.54–1.85 Å. In the ninth Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.54–1.85 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 4-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.25–2.09 Å. In the second P site, P is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.27–2.09 Å. In the third P site, P is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.48–2.00 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the fourth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to three Na and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Zr and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the twentieth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a distorted see-saw-like geometry to two Na, one Zr, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zr, and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zr, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the thirty-first O site, O is bonded in a distorted linear geometry to one Zr and one Si atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Zr and one Si atom. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Na and one Si atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to three Na and one Si atom. In the thirty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Na, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the forty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the forty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Zr, and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the forty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si 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:
- 1284854
- Report Number(s):
- mp-695515
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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