Materials Data on Ba4Nd3F17 by Materials Project

Abstract

Ba4Nd3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.90 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.28 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.22 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.42 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.44 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.56 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.44 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.56 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FBa3Nd tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa2Nd2 tetrahedra and edges with six FBa3Nd tetrahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form FBa2Nd2 tetrahedra that share corners with ten FBa3Nd tetrahedra and edges with four FBa2Nd2 tetrahedra. In the fifth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FBa3Nd tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing FBa3Nd tetrahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing FBa3Nd tetrahedra. In the eighth F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form FBa2Nd2 tetrahedra that share corners with ten FBa3Nd tetrahedra and edges with four FBa2Nd2 tetrahedra. In the ninth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FBa3Nd tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nd3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nd3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Nd3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Nd2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Nd3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form distorted FBa3Nd tetrahedra that share corners with eleven FBa3Nd tetrahedra and edges with five FBa2Nd2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Nd3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nd3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nd3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted water-like geometry to two Nd3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nd3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form distorted FBa3Nd tetrahedra that share corners with eleven FBa2Nd2 tetrahedra and edges with five FBa3Nd tetrahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Nd3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form a mixture of edge and corner-sharing FBa2Nd2 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Nd3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Nd3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Nd3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form FBa3Nd tetrahedra that share corners with eleven FBa3Nd tetrahedra and edges with five FBa2Nd2 tetrahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Nd2 tetrahedra. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing FBa3Nd tetrahedra. In the thirtieth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing FBa3Nd tetrahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FBa3Nd tetrahedra. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Nd3+ atoms to form a mixture of edge and corner-sharing FBa2Nd2 tetrahedra. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Nd3+ atom to form FBa3Nd tetrahedra that share corners with eleven FBa4 tetrahedra and edges with five FBa2Nd2 tetrahedra.