Materials Data on Sm3B13O29 by Materials Project

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

DOI:https://doi.org/10.17188/1722771· OSTI ID:1722771

(Sm3B13O28)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of four water molecules and one Sm3B13O28 framework. In the Sm3B13O28 framework, there are three 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 2.23–2.69 Å. In the second 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 2.33–2.78 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sm–O bond distances ranging from 2.40–3.04 Å. There are thirteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the seventh B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the thirteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Sm and two B atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Sm and two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one B atom. In the eleventh O site, O is bonded in a single-bond geometry to one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one Sm atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Sm and two B atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Sm and one B atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one O atom. The O–O bond length is 1.36 Å. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Sm and one B atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Sm and two B atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Sm and two B atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two B 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: 1722771
• Report Number(s): mp-1203984
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-O-Sm
Sm3B13O29
crystal structure