Materials Data on Er3Pb4F17 by Materials Project

Abstract

Er3Pb4F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.34 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.48 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.32 Å. In the fifth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.53 Å. In the sixth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.64 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.93 Å. In the third Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.99 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.81 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.75 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.88 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.91 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.69–2.80 Å. In the second F1- site, F1- is bonded to four Pb2+ and one F1- atom to form FPb4F tetrahedra that share corners with ten FEr2Pb2 tetrahedra, edges with six FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the third F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FErPb3 tetrahedra. In the fourth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FEr2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FErPb3 tetrahedra. In the sixth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the seventh F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the eighth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3 tetrahedra and edges with four FEr2Pb2 tetrahedra. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the tenth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FErPb3 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the thirteenth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3 tetrahedra and edges with four FErPb3F tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3F tetrahedra, edges with five FEr2Pb2 tetrahedra, and faces with three FErPb3F tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Er3+ atoms. In the twentieth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3 tetrahedra, and faces with three FErPb3F tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the twenty-third F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FErPb3 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Er3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-sixth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FEr2Pb2 tetrahedra. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-eighth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FErPb3 tetrahedra. In the twenty-ninth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3 tetrahedra, edges with five FEr2Pb2 tetrahedra, and faces with three FErPb3F tetrahedra. In the thirtieth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the thirty-first F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3 tetrahedra and edges with five FErPb3F tetrahedra. In the thirty-second F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing FEr2Pb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FEr2Pb2 tetrahedra. In the thirty-fourth F1- site, F1- is bonded to four Pb2+ and one F1- atom to form distorted FPb4F tetrahedra that share corners with ten FEr2Pb2 tetrahedra, edges with six FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra.