Materials Data on Y3Pb4F17 by Materials Project

Abstract

Y3Pb4F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first 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 2.23–2.35 Å. In the second 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 2.24–2.40 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 2.25–2.36 Å. In the fourth 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 2.25–2.46 Å. In the fifth 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 2.23–2.36 Å. In the sixth 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 2.25–2.49 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 2.48–2.77 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 2.53–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.89 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 2.50–2.74 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 2.51–2.89 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.78 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 2.50–2.97 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–3.15 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 2.68–2.80 Å. In the second F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FYPb3 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ and one F1- atom to form distorted FPb4F tetrahedra that share corners with ten FY2Pb2 tetrahedra, edges with six FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the fourth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FY2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FYPb3 tetrahedra. In the sixth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FPb4F tetrahedra. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FY2Pb2 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FPb4F tetrahedra. In the ninth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3 tetrahedra and edges with four FY2Pb2 tetrahedra. In the tenth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FYPb3 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3 tetrahedra and edges with four FYPb3F tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FY2Pb2 tetrahedra, and faces with three FPb4F tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the nineteenth F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the twentieth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FY2Pb2 tetrahedra, edges with five FYPb3 tetrahedra, and faces with three FPb4F tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ atoms. In the twenty-third F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FYPb3 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-sixth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FY2Pb2 tetrahedra. In the twenty-seventh F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FYPb3 tetrahedra. In the twenty-eighth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FY2Pb2 tetrahedra, and faces with three FYPb3F tetrahedra. In the twenty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Y3+ and two Pb2+ atoms. In the thirtieth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the thirty-first F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3 tetrahedra and edges with five FYPb3F tetrahedra. In the thirty-second F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing FY2Pb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to four Pb2+ and one F1- atom to form FPb4F tetrahedra that share corners with ten FYPb3 tetrahedra, edges with six FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the thirty-fourth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FY2Pb2 tetrahedra.