Materials Data on Na3H12Ru2(C2O9)2 by Materials Project
Na3Ru2H12(C2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one RuO5 square pyramid and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.78 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.39–2.79 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one RuO5 square pyramid, and an edgeedge with one RuO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one RuO5 square pyramid, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. There are four inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ru–O bond distances ranging from 2.03–2.36 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Ru–O bond distances ranging from 2.04–2.27 Å. In the third Ru+2.50+ site, Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share an edgeedge with one NaO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.26 Å. In the fourth Ru+2.50+ site, Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ru–O bond distances ranging from 2.04–2.38 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are twenty-four 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 0.99 Å. In the second 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 third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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 twenty-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 twenty-second 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 twenty-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 twenty-fourth 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 thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Ru+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ru+2.50+, one C4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ru+2.50+, one C4+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ru+2.50+, and one C4+ 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:
- 1714871
- Report Number(s):
- mp-1173843
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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