Materials Data on K2CdSiO4 by Materials Project

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

DOI:https://doi.org/10.17188/1265149· OSTI ID:1265149

K2CdSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three CdO4 tetrahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CdO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–3.04 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.15 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent KO5 square pyramids and corners with four SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with four SiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.18–2.22 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO5 square pyramids and corners with four CdO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent KO5 square pyramids and corners with four CdO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ 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: 1265149
• Report Number(s): mp-541538
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-K-O-Si
K2CdSiO4
crystal structure