Materials Data on La3Tb(PO4)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1730597· OSTI ID:1730597

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1730597
• Report Number(s): mp-1223146
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-O-P-Tb
La3Tb(PO4)4
crystal structure