DOI: 10.17188/1284172
title: Materials Data on Na3SmBr6 by Materials Project

description: Na3SmBr6 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three SmBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Na–Br bond distances ranging from 2.97–3.15 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three NaBr6 octahedra, corners with six SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Na–Br bond distances ranging from 2.98–3.08 Å. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three SmBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Na–Br bond distances ranging from 2.97–3.15 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three NaBr6 octahedra, corners with six SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Na–Br bond distances ranging from 2.97–3.07 Å. In the fifth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three SmBr6 octahedra, corners with six NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Na–Br bond distances ranging from 3.00–3.14 Å. In the sixth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three SmBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Na–Br bond distances ranging from 2.97–3.15 Å. In the seventh Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three NaBr6 octahedra, corners with six SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Na–Br bond distances ranging from 2.97–3.07 Å. In the eighth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three SmBr6 octahedra, corners with six NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Na–Br bond distances ranging from 3.00–3.14 Å. In the ninth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three SmBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Na–Br bond distances ranging from 2.96–3.25 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.89–3.33 Å. In the eleventh Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with two equivalent NaBr6 octahedra, corners with six SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Na–Br bond distances ranging from 2.96–3.11 Å. In the twelfth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three SmBr6 octahedra, corners with six NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Na–Br bond distances ranging from 3.00–3.15 Å. In the thirteenth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share a cornercorner with one NaBr6 octahedra, corners with six SmBr6 octahedra, and edges with three NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Na–Br bond distances ranging from 2.92–3.08 Å. In the fourteenth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three equivalent NaBr6 octahedra, corners with three SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Na–Br bond distances ranging from 2.95–3.13 Å. In the fifteenth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three equivalent NaBr6 octahedra, corners with three SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Na–Br bond distances ranging from 2.93–3.15 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, edges with two equivalent NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Sm–Br bond distances ranging from 2.82–2.92 Å. In the second Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Sm–Br bond distances ranging from 2.86–2.90 Å. In the third Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Sm–Br bond distances ranging from 2.86–2.90 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Sm–Br bond distances ranging from 2.86–2.90 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, an edgeedge with one NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Sm–Br bond distances ranging from 2.85–2.93 Å. There are thirty inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the fourth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the fifth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the sixth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the seventh Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form distorted corner-sharing BrNa3Sm trigonal pyramids. In the eighth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the ninth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the tenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the eleventh Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the twelfth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the thirteenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the fourteenth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the fifteenth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the sixteenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the seventeenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form distorted BrNa3Sm trigonal pyramids that share a cornercorner with one BrNa4Sm trigonal bipyramid, corners with four BrNa3Sm trigonal pyramids, and edges with two BrNa3Sm trigonal pyramids. In the eighteenth Br1- site, Br1- is bonded to four Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa4Sm trigonal bipyramids. In the nineteenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the twentieth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-second Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form distorted BrNa3Sm trigonal pyramids that share corners with three BrNa3Sm trigonal pyramids, edges with two equivalent BrNa4Sm trigonal bipyramids, and an edgeedge with one BrNa3Sm trigonal pyramid. In the twenty-third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sm3+ atom. In the twenty-fifth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form distorted BrNa3Sm trigonal pyramids that share corners with two equivalent BrNa4Sm trigonal bipyramids, corners with three BrNa3Sm trigonal pyramids, and edges with two BrNa3Sm trigonal pyramids. In the twenty-sixth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-seventh Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-eighth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-ninth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the thirtieth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form BrNa3Sm trigonal pyramids that share a cornercorner with one BrNa4Sm trigonal bipyramid, an edgeedge with one BrNa4Sm trigonal bipyramid, and an edgeedge with one BrNa3Sm trigonal pyramid.