DOI: 10.17188/1284859
title: Materials Data on Na13Ca7S12Cl2O48F by Materials Project

description: Na13Ca7S12O48Cl2F 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 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. The Na–F bond length is 2.32 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. The Na–Cl bond length is 2.66 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. The Na–F bond length is 2.31 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.56–3.02 Å. In the fifth 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 2.38–2.63 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.94 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the eighth Na site, Na is bonded to six O and one Cl atom to form distorted NaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. The Na–Cl bond length is 2.66 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.85 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the twelfth 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 2.46–2.64 Å. In the thirteenth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.67 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. The Ca–Cl bond length is 2.66 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.77 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. The Ca–Cl bond length is 2.69 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. The Ca–F bond length is 2.17 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. The Ca–Cl bond length is 2.68 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. The Ca–Cl bond length is 2.70 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Ca, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geo