Materials Data on Ca3SiCSO24 by Materials Project

• Main Author: None Available
• Format: Dataset
• Language: English
• Published: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) 2020
• Subjects: 36 MATERIALS SCIENCE; crystal structure; Ca3SiCSO24; C-Ca-O-S-Si; Carbonic acid
• Online Access: https://dx.doi.org/10.17188/1734017; https://www.osti.gov/servlets/purl/1734017/

Ca3SiO16CO3SO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two carbonic acid molecules; two sulfuric acid, monohydrate molecules; and one Ca3SiO16 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO16 ribbon, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.66 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.67 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the sixth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.