Materials Data on K2Si5BO12 by Materials Project

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

DOI:https://doi.org/10.17188/1730003· OSTI ID:1730003

K2BSi5O12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one B, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si 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: 1730003
• Report Number(s): mp-1211911
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-K-O-Si
K2Si5BO12
crystal structure