Materials Data on Na3BP4PbO16 by Materials Project

Abstract

Na3BPbP4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.87 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.85 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.78 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one B, one Pb, and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one B, one Pb, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Na, one Pb, and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to one Na, one Pb, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the twenty-sixth O site, O is bonded in a distorted tetrahedral geometry to three Na and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two Na, one Pb, and one P atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Pb, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom.