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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Tb(PO4)4 by Materials Project

TbLa3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.85 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.81 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.76 Å. There are four inequivalent P5+ sites. In the first 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 second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one La3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one La3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one La3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one La3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, two La3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, two La3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, two La3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one La3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one La3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Tb by Materials Project

TbLa3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve La atoms to form TbLa12 cuboctahedra that share corners with four equivalent TbLa12 cuboctahedra, corners with eight equivalent LaLa8Tb4 cuboctahedra, edges with eight equivalent TbLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tb4 cuboctahedra, faces with four equivalent TbLa12 cuboctahedra, and faces with fourteen LaLa8Tb4 cuboctahedra. There are four shorter (3.70 Å) and eight longer (3.72 Å) Tb–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Tb and eight La atoms to form LaLa8Tb4 cuboctahedra that share corners with twelve equivalent LaLa8Tb4 cuboctahedra, edges with eight equivalent TbLa12 cuboctahedra, edges with sixteen LaLa8Tb4 cuboctahedra, faces with four equivalent TbLa12 cuboctahedra, and faces with fourteen LaLa8Tb4 cuboctahedra. There are four shorter (3.70 Å) and four longer (3.72 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Tb and eight equivalent La atoms to form LaLa8Tb4 cuboctahedra that share corners with four equivalent LaLa8Tb4 cuboctahedra, corners with eight equivalent TbLa12 cuboctahedra, edges with twenty-four LaLa8Tb4 cuboctahedra, faces with six equivalent TbLa12 cuboctahedra, and faces with twelve LaLa8Tb4 cuboctahedra.

36 MATERIALS SCIENCE↗