Materials Data on Ta3Os2 by Materials Project

Abstract

Ta3Os2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and seven Os atoms. There are two shorter (2.74 Å) and one longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.92–3.29 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and eight Os atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–3.19 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.86 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.85 Å. In the fifth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–2.90 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to seven Os atoms. There are a spread of Ta–Os bond distances ranging from 2.53–2.89 Å. In the seventh Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are a spread of Ta–Os bond distances ranging from 2.84–2.90 Å. There are five inequivalent Os sites. In the first Os site, Os is bonded to six Ta and six Os atoms to form distorted OsTa6Os6 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa6Os6 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.81 Å) Os–Os bond lengths. In the second Os site, Os is bonded to eight Ta and four equivalent Os atoms to form OsTa8Os4 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa8Os4 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the third Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa8Os4 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa6Os6 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.86 Å) Os–Os bond lengths. In the fourth Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa6Os6 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa8Os4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.84 Å) Os–Os bond lengths. In the fifth Os site, Os is bonded in a distorted linear geometry to five Ta and five Os atoms.