Materials Data on NdB7ClO18 by Materials Project

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

DOI:https://doi.org/10.17188/1705187· OSTI ID:1705187

NdB7O18Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.84 Å. There are seven inequivalent B sites. In the first 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 1.43–1.55 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 1.46–1.49 Å. In the third 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 1.43–1.53 Å. In the fourth 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 fifth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.38 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Nd and two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one B atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Nd atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Nd atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two B atoms. Cl is bonded in a tetrahedral geometry to four O 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: 1705187
• Report Number(s): mp-1202140
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cl-Nd-O
NdB7ClO18
crystal structure