Materials Data on BaNa5Ca7P6(O8F)3 by Materials Project

Abstract

Na5BaCa7P6(O8F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.89 Å. There are one shorter (2.32 Å) and one longer (2.69 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. There are one shorter (2.28 Å) and one longer (2.69 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. There are one shorter (2.30 Å) and one longer (2.64 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. There are one shorter (2.28 Å) and one longer (2.59 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.82 Å. There are one shorter (2.33 Å) and one longer (2.63 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. There are one shorter (2.31 Å) and one longer (2.62 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. There are one shorter (2.30 Å) and one longer (2.65 Å) Na–F bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. There are one shorter (2.32 Å) and one longer (2.61 Å) Na–F bond lengths. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.90 Å. There are one shorter (2.32 Å) and one longer (2.71 Å) Na–F bond lengths. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.90 Å. There are one shorter (2.31 Å) and one longer (2.71 Å) Na–F bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. There are fourteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.50 Å. The Ca–F bond length is 2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. The Ca–F bond length is 2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.48 Å. The Ca–F bond length is 2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. There are one shorter (2.23 Å) and one longer (2.59 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. The Ca–F bond length is 2.38 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. The Ca–F bond length is 2.37 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. The Ca–F bond length is 2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. The Ca–F bond length is 2.38 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. The Ca–F bond length is 2.37 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. The Ca–F bond length is 2.38 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.79 Å. There are one shorter (2.23 Å) and one longer (2.56 Å) Ca–F bond lengths. In the twelfth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. The Ca–F bond length is 2.42 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.51 Å. The Ca–F bond length is 2.48 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. The Ca–F bond length is 2.41 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and edges with three CaO6F pentagonal bipyramids. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CaO6F pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.57 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 three CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and edges with three CaO6F pentagonal bipyramids. All P–O bond lengths are 1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and edges with three CaO6F pentagonal bipyramids. All P–O bond lengths are 1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CaO6F pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and edges with three CaO6F pentagonal bipyramids. All P–O bond lengths are 1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CaO6F pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Ca2+, and one P5+ atom to form ONa2CaP tetrahedra that share corners with six FNa2Ca4 octahedra. The corner-sharing octahedra tilt angles range from 12–62°. In the second O2- site, O2- is bonded to three Ca2+ and one P5+ atom to form distorted OCa3P tetrahedra that share corners with two equivalent FNa3Ca3 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form ONa3P tetrahedra that share corners wit