Materials Data on Na3V2P2O10F by Materials Project

Na3V2O2(PO4)2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. The Na–F bond length is 2.50 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.63 Å. The Na–F bond length is 2.48 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. The Na–F bond length is 2.32 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.62 Å. The Na–F bond length is 2.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.62 Å. The Na–F bond length is 2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are four shorter (2.44 Å) and two longer (2.54 Å) Na–O bond lengths. The Na–F bond length is 2.31 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.63 Å. The Na–F bond length is 2.48 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six VO5F octahedra and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Na–O bond distances ranging from 2.42–2.58 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. The Na–F bond length is 2.32 Å. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. The Na–F bond length is 2.48 Å. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.39–2.58 Å. The Na–F bond length is 2.39 Å. In the twelfth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. The Na–F bond length is 2.40 Å. There are seven inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.67–2.07 Å. The V–F bond length is 2.11 Å. In the second V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.67–2.07 Å. The V–F bond length is 2.13 Å. In the third V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 1.67–2.09 Å. The V–F bond length is 2.10 Å. In the fourth V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.67–2.07 Å. The V–F bond length is 2.13 Å. In the fifth V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.67–2.07 Å. The V–F bond length is 2.13 Å. In the sixth V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 1.67–2.08 Å. The V–F bond length is 2.09 Å. In the seventh V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.67–2.08 Å. The V–F bond length is 2.11 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–50°. 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 four VO5F octahedra and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All P–O bond lengths are 1.55 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All P–O bond lengths are 1.55 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. The O–V bond length is 2.02 Å. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. The O–V bond length is 2.07 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. The O–V bond length is 1.67 Å. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. The O–V bond length is 2.07 Å. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. The O–V bond length is 2.02 Å. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom