Materials Data on KHo2Cu(MoO4)4 by Materials Project
KHo2Cu(MoO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.27 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.23 Å. There are four inequivalent Ho3+ sites. In the first 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 2.27–2.50 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 2.28–2.49 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 2.27–2.49 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 2.28–2.49 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.88 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.88 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.67 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.69 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ho3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ho3+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ho3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ho3+, and one Mo6+ atom.
- 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:
- 1285556
- Report Number(s):
- mp-699660
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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