DOI: 10.17188/1287170
title: Materials Data on Na2Ca9NdY5HoF41 by Materials Project

description: Na2Ca9HoNdY5F41 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.25–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.52 Å. There are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.27–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.46 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.82 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.92 Å. In the seventh Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.68 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.65 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.61 Å. Ho3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.18–2.46 Å. Nd3+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.40–2.58 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.73 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.18–2.86 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.20–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.15–2.30 Å. There are forty-one inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three Ca2+ atoms to form distorted FNaCa3 tetrahedra that share corners with nine FCa3Y tetrahedra and edges with four FCa3Nd tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Ca2+ atoms to form FNaCa3 tetrahedra that share corners with nine FCa3Y tetrahedra and edges with five FCa4 tetrahedra. In the third F1- site, F1- is bonded to two Ca2+, one Nd3+, and one Y3+ atom to form distorted FCa2NdY tetrahedra that share corners with eight FCa4 tetrahedra and edges with five FCa3Nd tetrahedra. In the fourth F1- site, F1- is bonded to one Na1+ and three Ca2+ atoms to form distorted FNaCa3 tetrahedra that share corners with eleven FCa4 tetrahedra and edges with five FNaCa3 tetrahedra. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with twelve FCa4 tetrahedra and edges with four FCa2YHo tetrahedra. In the sixth F1- site, F1- is bonded to two Ca2+, one Nd3+, and one Y3+ atom to form FCa2NdY tetrahedra that share corners with eleven FNaCaNdHo tetrahedra and edges with four FCa4 tetrahedra. In the seventh F1- site, F1- is bonded to three Ca2+ and one Y3+ atom to form distorted FCa3Y tetrahedra that share corners with ten FCa4 tetrahedra and edges with four FCa3Y tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+, two Ca2+, and one Y3+ atom to form distorted FNaCa2Y tetrahedra that share corners with ten FNaCaNdHo tetrahedra and edges with three FCa4 tetrahedra. In the ninth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded to two Ca2+, one Ho3+, and one Y3+ atom to form FCa2YHo tetrahedra that share corners with ten FNaCaNdHo tetrahedra and edges with four FCa4 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+, two Ca2+, and one Y3+ atom to form FNaCa2Y tetrahedra that share corners with eleven FNaCaNdHo tetrahedra and edges with three FCa3Y tetrahedra. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+, one Ca2+, and one Y3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and two Y3+ atoms. In the fifteenth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Y3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ho3+, and one Y3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded to one Na1+, one Ca2+, one Ho3+, and one Nd3+ atom to form FNaCaNdHo tetrahedra that share corners with twelve FCa3Y tetrahedra and edges with four FCa2YHo tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Nd3+, and one Y3+ atom. In the twenty-second F1- site, F1- is bonded to three Ca2+ and one Y3+ atom to form FCa3Y tetrahedra that share corners with nine FCa3Y tetrahedra and edges with five FCa4 tetrahedra. In the twenty-third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Y3+ atom. In the twenty-fourth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+, one Ca2+, and one Y3+ atom. In the twenty-fifth F1- site, F1- is bonded to three Ca2+ and one Y3+ atom to form distorted FCa3Y tetrahedra that share corners with ten FCa4 tetrahedra and edges with four FCa3Y tetrahedra. In the twenty-sixth F1- site, F1- is bonded to two Ca2+, one Ho3+, and one Y3+ atom to form distorted FCa2YHo tetrahedra that share corners with nine FCa4 tetrahedra and edges with four FNaCaNdHo tetrahedra. In the twenty-seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+, one Ca2+, and one Ho3+ atom. In the twenty-eighth F1- site, F1- is bonded to one Na1+, one Ca2+, one Nd3+, and one Y3+ atom to form distorted FNaCaNdY tetrahedra that share corners with nine FCa4 tetrahedra and edges with four FNaCaNdHo tetrahedra. In the twenty-ninth F1- site, F1- is bonded to three Ca2+ and one Y3+ atom to form FCa3Y tetrahedra that share corners with eleven FCa4 tetrahedra and edges with three FCa3Ho tetrahedra. In the thirtieth F1- site, F1- is bonded to one Na1+, one Ca2+, one Ho3+, and one Nd3+ atom to form distorted FNaCaNdHo tetrahedra that share corners with eleven FCa4 tetrahedra and edges with four FNaCaNdHo tetrahedra. In the thirty-first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two Y3+ atoms. In the thirty-second F1- site, F1- is bonded to three Ca2+ and one Ho3+ atom to form distorted FCa3Ho tetrahedra that share corners with twelve FCa4 tetrahedra and edges with five FCa3Y tetrahedra. In the thirty-third F1- site, F1- is bonded to three Ca2+ and one Nd3+ atom to form FCa3Nd tetrahedra that share corners with eleven FCa4 tetrahedra and edges with five FCa3Y tetrahedra. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Nd3+ and two Y3+ atoms. In the thirty-fifth F1- site, F1- is bonded to two Ca2+, one Ho3+, and one Y3+ atom to form distorted FCa2YHo tetrahedra that share corners with nine FCa4 tetrahedra and edges with five FCa3Y tetrahedra. In the thirty-sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Y3+ atoms. In the thirty-seventh F1- site, F1- is bonded to two Ca2+, one Nd3+, and one Y3+ atom to form distorted FCa2NdY tetrahedra that share corners with eight FCa2YHo tetrahedra and edges with five FNaCaNdHo tetrahedra. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Nd3+, and one Y3+ atom. In the thirty-ninth F1- site, F1- is bonded to three Ca2+ and one Y3+ atom to form distorted FCa3Y tetrahedra that share corners with ten FCa3Y tetrahedra and edges with four FCa3Ho tetrahedra. In the fortieth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Y3+ atoms. In the forty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Y3+ atoms.