Materials Data on Na2PH6(SeO)3 by Materials Project

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

DOI:https://doi.org/10.17188/1741385· OSTI ID:1741385

Na2PH6(SeO)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Na2PH6(SeO)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four Se2- and one O2- atom. There are a spread of Na–Se bond distances ranging from 2.97–3.27 Å. The Na–O bond length is 2.34 Å. In the second Na1+ site, Na1+ is bonded to two Se2- and four O2- atoms to form distorted edge-sharing NaSe2O4 octahedra. There are one shorter (3.04 Å) and one longer (3.10 Å) Na–Se bond lengths. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five Se2- and one O2- atom. There are a spread of Na–Se bond distances ranging from 2.97–3.46 Å. The Na–O bond length is 2.33 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. There are twelve 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 0.99 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. 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. In the seventh 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 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 one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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 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 0.99 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Na1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one Na1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one Na1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Na1+ and one P4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

• 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: 1741385
• Report Number(s): mp-1197129
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-O-P-Se
Na2PH6(SeO)3
crystal structure