DOI: 10.17188/1287126
title: Materials Data on Ba4Na3Nd3P6(O12F)2 by Materials Project

description: Ba4Nd3Na3(PO4)6F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.63 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.66 Å. In the third Na1+ site, Na1+ is bonded to four O2- and one F1- atom to form distorted NaO4F trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. The Na–F bond length is 3.20 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.60 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.67 Å. There are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. There are one shorter (2.91 Å) and one longer (2.92 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. There are one shorter (2.80 Å) and one longer (2.87 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.03 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Ba–F bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.04 Å. There are one shorter (3.13 Å) and one longer (3.31 Å) Ba–F bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–3.27 Å. The Ba–F bond length is 2.96 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–3.00 Å. The Ba–F bond length is 2.98 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.03 Å. There are one shorter (3.12 Å) and one longer (3.33 Å) Ba–F bond lengths. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.60 Å. There are one shorter (2.38 Å) and one longer (2.63 Å) Nd–F bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. There are one shorter (2.38 Å) and one longer (2.62 Å) Nd–F bond lengths. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 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 a cornercorner with one NaO4F trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. All P–O bond lengths are 1.56 Å. In the eleventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.07 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.91 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Nd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.91 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Ba2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.06 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.00 Å. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.83 Å. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.80 Å. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Nd3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.16 Å. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.72 Å. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Nd3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Nd3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the forty-sixth O2- site, O