Materials Data on Nd2TeMo6H38O43 by Materials Project

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

DOI:https://doi.org/10.17188/1708786· OSTI ID:1708786

Nd2Mo6Te(H10O13)3(H2O)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four water molecules and one Nd2Mo6Te(H10O13)3 sheet oriented in the (0, 0, 1) direction. In the Nd2Mo6Te(H10O13)3 sheet, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.58 Å. There are six 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 1.74–2.28 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 1.74–2.34 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 1.73–2.37 Å. In the fourth 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 1.74–2.37 Å. In the fifth 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. In the sixth 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 1.74–2.29 Å. There are twenty-nine 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 0.99 Å. In the second 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 third 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 fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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 twenty-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 twenty-second 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 twenty-third 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 twenty-fourth 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 twenty-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 twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-seventh 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 twenty-eighth 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 twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.96 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the third O site, O is bonded in a water-like geometry to two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the sixth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a single-bond geometry to 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 3-coordinate geometry to two Mo and one Te atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the eighteenth O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Mo atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Mo atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the twenty-fourth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one H atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-third O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-fourth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the thirty-fifth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the thirty-seventh O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-ninth O site, O is bonded in a water-like geometry to one Nd and two H 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: 1708786
• Report Number(s): mp-1173529
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Mo-Nd-O-Te
Nd2TeMo6H38O43
crystal structure