Materials Data on Na7Mn5P3H6O15F13 by Materials Project
Na7Mn5P3H6O15F13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.47–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.45 Å. In the third Na1+ site, Na1+ is bonded to two O2- and four F1- atoms to form distorted NaO2F4 octahedra that share corners with two NaO2F4 octahedra, corners with two MnO3F3 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NaO2F4 octahedra, and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 55–76°. There are one shorter (2.49 Å) and one longer (2.51 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.31–2.40 Å. In the fourth Na1+ site, Na1+ is bonded to two equivalent O2- and four F1- atoms to form distorted NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra, corners with two equivalent MnO3F3 octahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one NaO2F4 octahedra, and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 53–75°. Both Na–O bond lengths are 2.41 Å. There are two shorter (2.35 Å) and two longer (2.41 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded to two O2- and four F1- atoms to form distorted NaO2F4 octahedra that share corners with two NaO2F4 octahedra, corners with two MnO3F3 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NaO2F4 octahedra, and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–79°. There are one shorter (2.42 Å) and one longer (2.49 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.28–2.61 Å. In the sixth Na1+ site, Na1+ is bonded to two O2- and four F1- atoms to form distorted NaO2F4 octahedra that share corners with two NaO2F4 octahedra, corners with two MnO3F3 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NaO2F4 octahedra, and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–78°. There are one shorter (2.38 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.29–2.52 Å. In the seventh Na1+ site, Na1+ is bonded to two O2- and four F1- atoms to form distorted NaO2F4 octahedra that share corners with two NaO2F4 octahedra, corners with two MnO3F3 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NaO2F4 octahedra, and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 51–79°. There are one shorter (2.39 Å) and one longer (2.50 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.29–2.58 Å. In the eighth Na1+ site, Na1+ is bonded to two equivalent O2- and four F1- atoms to form NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra, corners with two equivalent MnO3F3 octahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one NaO2F4 octahedra, and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. Both Na–O bond lengths are 2.36 Å. There are two shorter (2.32 Å) and two longer (2.42 Å) Na–F bond lengths. In the ninth Na1+ site, Na1+ is bonded to two O2- and four F1- atoms to form distorted NaO2F4 octahedra that share corners with two NaO2F4 octahedra, corners with two equivalent MnO3F3 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NaO2F4 octahedra, and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are one shorter (2.39 Å) and one longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.24–2.40 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with two NaO2F4 octahedra, corners with two MnO3F3 octahedra, corners with two PO4 tetrahedra, and edges with two NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. There are a spread of Mn–F bond distances ranging from 1.89–2.26 Å. In the second Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with two NaO2F4 octahedra, corners with two MnO3F3 octahedra, corners with two PO4 tetrahedra, and edges with two NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. There are two shorter (1.90 Å) and one longer (2.27 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with two NaO2F4 octahedra, corners with two MnO3F3 octahedra, corners with two PO4 tetrahedra, and edges with two NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are two shorter (1.90 Å) and one longer (2.25 Å) Mn–F bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with three NaO2F4 octahedra, corners with three PO4 tetrahedra, and edges with three NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are a spread of Mn–F bond distances ranging from 1.92–2.10 Å. In the fifth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with three NaO2F4 octahedra, corners with three PO4 tetrahedra, and edges with three NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. There are a spread of Mn–F bond distances ranging from 1.92–2.09 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 four NaO2F4 octahedra and corners with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO2F4 octahedra and corners with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There is one shorter (1.52 Å) and three longer (1.56 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 four NaO2F4 octahedra and corners with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. 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 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.66 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and three Mn3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Mn3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Mn3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mn3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn3+, and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mn3+ 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:
- 1687531
- Report Number(s):
- mp-1205264
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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