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Materials Data on SrH18Cl2O17 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1700050· OSTI ID:1700050
SrH14O15Cl2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight water molecules and four SrH14O15Cl2 clusters. In each SrH14O15Cl2 cluster, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.77 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sr and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a water-like geometry to one Sr and two equivalent H atoms. Cl is bonded in a tetrahedral geometry to four O 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:
1700050
Report Number(s):
mp-1202849
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cl-H-O-Sr
SrH18Cl2O17
crystal structure