Materials Data on Na2BeSi4(H4O7)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750909· OSTI ID:1750909

Na2BeSi4(H4O7)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.55 Å. There are a spread of Na–O bond distances ranging from 2.32–2.81 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Be–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eight 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 0.98 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 0.98 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 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one 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: 1750909
• Report Number(s): mp-1198346
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-H-Na-O-Si
Na2BeSi4(H4O7)2
crystal structure