Materials Data on Lu2(TeO3)3 by Materials Project

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

DOI:https://doi.org/10.17188/1694619· OSTI ID:1694619

Lu2(TeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.78 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.68 Å. In the fourth Lu3+ site, Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.49 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.61 Å. In the sixth Lu3+ site, Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.52 Å. There are nine inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.87 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.56 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.71 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.54 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.97 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.38 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.93 Å) Te–O bond length. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded to three Lu3+ and one Te4+ atom to form distorted edge-sharing OLu3Te tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Te4+ 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: 1694619
• Report Number(s): mp-1202045
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Lu-O-Te
Lu2(TeO3)3
crystal structure