Materials Data on Ca2Mn3P3H6O17 by Materials Project
Ca2Mn3P3H6O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.63 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four PO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.90–2.12 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.52 Å) and three longer (1.57 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted corner-sharing OCaMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms.
- 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:
- 1678564
- Report Number(s):
- mp-1182836
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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