DOI: 10.17188/1678267
title: Materials Data on Ca4MgB12As2(H19O24)2 by Materials Project

description: Ca4MgB12As2(H17O23)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Ca4MgB12As2(H17O23)2 framework. In the Ca4MgB12As2(H17O23)2 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.75 Å. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the sixth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. There are seventeen 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 1.01 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. 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 distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth 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 sixteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one As atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one As atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one As and three H atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one As, and one H atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca, one B, and one H atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one B, and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one B and one H atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one H atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three B atoms.