Materials Data on Mg3Bi2(PO6)2 by Materials Project
Mg3Bi2(PO6)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.97–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three PO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.26 Å) Bi–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MgO5 square pyramids and a cornercorner with one MgO5 trigonal bipyramid. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MgO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Bi4+ atoms to form distorted edge-sharing OMg2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to 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:
- 1318355
- Report Number(s):
- mvc-11923
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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