Materials Data on Na9Zr8Si4(P4O23)2 by Materials Project

Abstract

Na9Zr8Si4(P4O23)2 crystallizes in the triclinic P1 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 seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.85 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.72 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.84 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–3.03 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.66 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.99 Å. There are eight inequivalent Zr+3.38+ sites. In the first Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.30 Å. In the second Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share corners with two SiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.28 Å. In the third Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO5 square pyramid, corners with two SiO4 tetrahedra, and corners with two PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. In the fourth Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. In the fifth Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one ZrO6 pentagonal pyramid, corners with two SiO4 tetrahedra, and corners with two PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.35 Å. In the sixth Zr+3.38+ site, Zr+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.64 Å. In the seventh Zr+3.38+ site, Zr+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.43 Å. In the eighth Zr+3.38+ site, Zr+3.38+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 1.96–2.23 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and a cornercorner with one ZrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Si–O bond distances ranging from 1.56–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and a cornercorner with one ZrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO6 pentagonal pyramid, and a cornercorner with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.58–1.74 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO6 pentagonal pyramid, and a cornercorner with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.79 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra and a cornercorner with one ZrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–47°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra, a cornercorner with one ZrO6 pentagonal pyramid, and a cornercorner with one ZrO5 square pyramid. The corner-sharing octahedra tilt angles range from 23–46°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.63 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO6 pentagonal pyramid, and a cornercorner with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one ZrO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.59–1.64 Å. There are forty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr+3.38+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr+3.38+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Zr+3.38+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.38+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr+3.38+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Zr+3.38+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.38+ and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zr+3.38+,