Materials Data on Ho11Te16ClO48 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269772· OSTI ID:1269772

Ho11Te16O48Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.54 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.75 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.57 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.54 Å. In the fifth Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.37 Å. In the sixth Ho3+ site, Ho3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.45 Å. There are eight inequivalent Te4+ sites. In the first 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 1.90–1.97 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.95 Å. In the third 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 1.89–2.62 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.92–2.37 Å. The Te–Cl bond length is 2.89 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Te–O bond length. In the seventh 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 1.90–1.93 Å. In the eighth Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ho3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Ho3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. Cl1- is bonded in a linear geometry to two equivalent Te4+ 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: 1269772
• Report Number(s): mp-557285
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Ho-O-Te
Ho11Te16ClO48
crystal structure