Materials Data on Na2Sr6ZnFe6F34 by Materials Project

Abstract

Na2Sr6Fe6ZnF34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.99 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two ZnF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Na–F bond distances ranging from 2.24–2.44 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two ZnF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–F bond distances ranging from 2.30–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.98 Å. There are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.55–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.75 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.71 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–3.00 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.43–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.70 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.76 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.73 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.53–3.02 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.96 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the fourth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–F bond distances ranging from 1.93–2.00 Å. In the fifth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Fe–F bond distances ranging from 1.90–2.00 Å. In the sixth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the seventh Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Fe–F bond distances ranging from 1.92–1.99 Å. In the eighth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. In the ninth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–F bond distances ranging from 1.90–2.01 Å. In the tenth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–F bond distances ranging from 1.91–1.98 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two NaF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Zn–F bond distances ranging from 2.00–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two NaF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Zn–F bond distances ranging from 2.04–2.14 Å. There are sixty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sr2+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one Zn2+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Fe3+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the twenty-third F1- site, F1- is bonded to two Na1+, one Sr2+, and one Fe3+ atom to form distorted FNa2SrFe tetrahedra that share corners with two FNaSr2Zn tetrahedra and an edgeedge with one FNa2SrZn tetrahedra. In the twenty-fourth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Zn2+ atom to form distorted FNa2SrZn tetrahedra that share corners with three FNaSr2Zn tetrahedra and an edgeedge with one FNa2SrFe tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Fe3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-ninth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Fe3+ atom to form distorted FNaSr2Fe tetrahedra that share corners with two FNaSr2Zn tetrahedra and an edgeedge with one FNaSr2Fe tetrahedra. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Zn2+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Fe3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-eighth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Fe3+ atom to form distorted FNaSr2Fe tetrahedra that share a cornercorner with one FNa2SrFe tetrahedra and an edgeedge with one FNaSr2Fe tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Zn2+ atom to form distorted FNaSr2Zn tetrahedra that share corners with two FNa2SrZn tetrahedra and an edgeedge with one FNa2SrFe tetr