Materials Data on Cs3Y(PO4)2 by Materials Project
Cs3Y(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.64 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.67 Å. In the fifth Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one YO6 octahedra, edges with three PO4 tetrahedra, and a faceface with one YO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.02–3.53 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.58 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one CsO8 hexagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.21–2.38 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one YO6 octahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three YO6 octahedra and an edgeedge with one CsO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–24°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one YO6 octahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Y3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Y3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Y3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Y3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+, one Y3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ 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:
- 1350578
- Report Number(s):
- mp-1019614
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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