Materials Data on Ca3B5W8Cl2O13 by Materials Project

Abstract

(W)2Ca3W6B5O13Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four wolfram molecules and one Ca3W6B5O13Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3W6B5O13Cl2 sheet, there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. There are six inequivalent W+2.38+ sites. In the first W+2.38+ site, W+2.38+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.16 Å. In the second W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to one O2- and one Cl1- atom. The W–O bond length is 2.00 Å. The W–Cl bond length is 2.59 Å. In the third W+2.38+ site, W+2.38+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The W–O bond length is 2.09 Å. The W–Cl bond length is 2.53 Å. In the fourth W+2.38+ site, W+2.38+ is bonded in a bent 150 degrees geometry to one O2- and one Cl1- atom. The W–O bond length is 2.05 Å. The W–Cl bond length is 2.45 Å. In the fifth W+2.38+ site, W+2.38+ is bonded in a bent 120 degrees geometry to one O2- and one Cl1- atom. The W–O bond length is 2.01 Å. The W–Cl bond length is 2.53 Å. In the sixth W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (1.98 Å) W–O bond length. There are five inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B+0.60+ site, B+0.60+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.35 Å) and one longer (1.42 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one W+2.38+, and one B+0.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one B+0.60+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two W+2.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B+0.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one W+2.38+, and one B+0.60+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one W+2.38+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B+0.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one W+2.38+, and one B+0.60+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one W+2.38+, and one B+0.60+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B+0.60+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W+2.38+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W+2.38+ atoms.