Materials Data on Sm3P3O14 by Materials Project

Abstract

Sm3P3O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.60 Å. In the second Sm site, Sm is bonded to eight O atoms to form distorted SmO8 hexagonal bipyramids that share corners with four PO4 tetrahedra and edges with two PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.39–2.55 Å. In the third Sm site, Sm is bonded to eight O atoms to form distorted SmO8 hexagonal bipyramids that share corners with four PO4 tetrahedra and edges with two PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.40–2.62 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.61 Å. In the fifth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.62 Å. In the sixth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.59 Å. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two SmO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share edges with two SmO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two SmO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two SmO8 hexagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two SmO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share edges with two equivalent SmO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share edges with two equivalent SmO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sm and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sm and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sm and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two equivalent Sm and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Sm and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Sm atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Sm and one O atom. The O–O bond length is 2.01 Å. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Sm atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one O atom.