Materials Data on Co3(PO4)2 by Materials Project
Co3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.39 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.55 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. In the fourth Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.15 Å. In the fifth Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.18 Å. In the sixth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.50 Å. In the seventh Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.08–2.37 Å. In the eighth Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.16 Å. In the ninth Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.26 Å. There are six 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 CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Co2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ 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:
- 1295421
- Report Number(s):
- mp-764887
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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