Materials Data on Ca10Si3S3(O12F)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1738084· OSTI ID:1738084

Ca10Si3S3(O12F)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two equivalent CaO6F pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.70 Å. The Ca–F bond length is 2.35 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.29–2.84 Å. The Ca–F bond length is 2.32 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ 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: 1738084
• Report Number(s): mp-1227873
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-F-O-S-Si
Ca10Si3S3(O12F)2
crystal structure