Materials Data on KUP3O11 by Materials Project
KUP3O11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.19 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.37 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.39 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.43 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.41 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ 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:
- 1269491
- Report Number(s):
- mp-556708
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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