Materials Data on NaNpH2SeO7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1726690· OSTI ID:1726690

NaNpH2SeO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.30–2.44 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the third 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 2.40–3.00 Å. There are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids and corners with four SeO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.85–2.50 Å. In the second Np7+ site, Np7+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with four NpO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.87–2.58 Å. There are 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 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 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NpO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Np7+, and one Se4+ 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 water-like geometry to one Na1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Np7+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Np7+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np7+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Np7+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Np7+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Np7+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Np7+, and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np7+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Np7+, and one Se4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1726690
• Report Number(s): mp-1201893
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-Np-O-Se
NaNpH2SeO7
crystal structure