Materials Data on KCd3H8Cl7O4 by Materials Project

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

DOI:https://doi.org/10.17188/1183757· OSTI ID:1183757

KCd3H6O3Cl7H2O crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two water molecules and one KCd3H6O3Cl7 sheet oriented in the (0, 0, 1) direction. In the KCd3H6O3Cl7 sheet, K1+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.61 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form a mixture of corner and edge-sharing CdCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The Cd–O bond length is 2.38 Å. There are a spread of Cd–Cl bond distances ranging from 2.61–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are two shorter (2.60 Å) and four longer (2.71 Å) Cd–Cl bond lengths. There are three 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ 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: 1183757
• Report Number(s): mp-554483
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Cl-H-K-O
KCd3H8Cl7O4
crystal structure