Materials Data on Sm2TeMo6(H5O9)4 by Materials Project

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

DOI:https://doi.org/10.17188/1654425· OSTI ID:1654425

Sm2Mo6Te(H10O17)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Sm2Mo6Te(H10O17)2 framework. In the Sm2Mo6Te(H10O17)2 framework, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.54 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.31 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sm and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Mo, one H, and one Te atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mo and one H atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Sm and two H atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one H atom. In the fourteenth O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Sm and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo 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: 1654425
• Report Number(s): mp-1198228
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Mo-O-Sm-Te
Sm2TeMo6(H5O9)4
crystal structure