DOI: 10.17188/1677210
title: Materials Data on Ba13Ca2Re9(ClO15)3 by Materials Project

description: Ba13Ca2Re9(O15Cl)3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.18 Å. There are one shorter (3.36 Å) and one longer (3.66 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.15 Å. There are one shorter (3.35 Å) and one longer (3.65 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are one shorter (3.34 Å) and one longer (3.64 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.26 Å. There are one shorter (3.35 Å) and one longer (3.64 Å) Ba–Cl bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. There are one shorter (3.33 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. There are one shorter (3.36 Å) and one longer (3.65 Å) Ba–Cl bond lengths. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.86 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.83 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.83 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.81 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.54–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–2.75 Å. There are six inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.88 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.87 Å. In the third Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.88 Å. In the fourth Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. In the fifth Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. In the sixth Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.36 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.36 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Re7+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Re7+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Re7+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the twenty-first O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the twenty-second O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the twenty-fourth O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Re7+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.50 Å. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 9-coordinate geometry to six Ba2+ and three O2- atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three O2- atoms.