Materials Data on Ho2Sb2O7 by Materials Project
Ho2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.67 Å. In the second 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 2.19–2.83 Å. In the third 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 2.20–2.58 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.66 Å. In the fifth 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 2.20–2.58 Å. In the sixth 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 2.19–2.83 Å. In the seventh 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 2.20–2.58 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sb–O bond distances ranging from 2.28–2.34 Å. In the second Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.81 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sb–O bond distances ranging from 2.28–2.34 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.81 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form OHo3Sb tetrahedra that share corners with six OHo2Sb2 tetrahedra and edges with four OHo3Sb tetrahedra. In the second O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with ten OHo2Sb2 tetrahedra and edges with three OHo3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with eight OHo2Sb2 tetrahedra and edges with three OHo3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with ten OHo3Sb tetrahedra and edges with three OHo2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1307026
- Report Number(s):
- mp-780448
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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