DOI: 10.17188/1666782
title: Materials Data on Ca3As2(W5O4)2 by Materials Project

description: Ca3As2(W5O4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a bent 150 degrees geometry to three O atoms. There are a spread of Ca–O bond distances ranging from 1.62–2.87 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Ca–O bond distances ranging from 1.98–2.78 Å. In the third Ca site, Ca is bonded in a distorted water-like geometry to one W and two O atoms. The Ca–W bond length is 3.71 Å. There is one shorter (1.62 Å) and one longer (2.30 Å) Ca–O bond length. There are ten inequivalent W sites. In the first W site, W is bonded in a single-bond geometry to one O atom. The W–O bond length is 1.92 Å. In the second W site, W is bonded in a 1-coordinate geometry to three W atoms. There are a spread of W–W bond distances ranging from 2.00–3.16 Å. In the third W site, W is bonded in a 1-coordinate geometry to one As and one O atom. The W–As bond length is 3.30 Å. The W–O bond length is 2.28 Å. In the fourth W site, W is bonded in a 1-coordinate geometry to three W atoms. There are one shorter (2.98 Å) and one longer (3.64 Å) W–W bond lengths. In the fifth W site, W is bonded in a distorted single-bond geometry to one W, one As, and one O atom. The W–W bond length is 2.60 Å. The W–As bond length is 2.46 Å. The W–O bond length is 2.06 Å. In the sixth W site, W is bonded in a distorted L-shaped geometry to one W, one As, and one O atom. The W–W bond length is 2.74 Å. The W–As bond length is 1.97 Å. The W–O bond length is 2.13 Å. In the seventh W site, W is bonded in a 5-coordinate geometry to one Ca and nine W atoms. There are a spread of W–W bond distances ranging from 2.35–3.55 Å. In the eighth W site, W is bonded in a single-bond geometry to one As and one O atom. The W–As bond length is 2.60 Å. The W–O bond length is 1.63 Å. In the ninth W site, W is bonded in a distorted single-bond geometry to two equivalent W and one O atom. The W–O bond length is 2.26 Å. In the tenth W site, W is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (1.86 Å) and one longer (2.52 Å) W–O bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 1-coordinate geometry to four W atoms. In the second As site, As is bonded in a 1-coordinate geometry to five O atoms. There are a spread of As–O bond distances ranging from 1.34–2.55 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca and one W atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ca, one W, and two equivalent As atoms. In the third O site, O is bonded in a distorted single-bond geometry to one As atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ca and one As atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Ca, one W, and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two W atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to three W atoms.