Materials Data on La5Si2BO13 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678438· OSTI ID:1678438

La5Si2BO13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first 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 2.30–2.92 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.34–2.72 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 2.29–2.69 Å. In the fourth 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 2.29–2.69 Å. In the fifth 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 2.31–2.86 Å. In the sixth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the seventh 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 2.47–2.92 Å. In the eighth 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 2.47–2.87 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid. There is one shorter (1.51 Å) and three longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one LaO7 pentagonal bipyramid. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms.

• 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: 1678438
• Report Number(s): mp-1223205
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-La-O-Si
La5Si2BO13
crystal structure