Materials Data on La7BP2O17 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1744779· OSTI ID:1744779

La7BP2O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.34–2.61 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.88 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.66 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.92 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.69 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.81 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three 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 to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one P5+ atom. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two 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: 1744779
• Report Number(s): mp-1212336
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-La-O-P
La7BP2O17
crystal structure