DOI: 10.17188/1693090
title: Materials Data on La8Br13N3O by Materials Project

description: La8N3OBr13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The La–N bond length is 2.29 Å. The La–O bond length is 2.45 Å. There are a spread of La–Br bond distances ranging from 2.99–3.59 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.33 Å) and one longer (2.43 Å) La–N bond lengths. There are a spread of La–Br bond distances ranging from 3.00–3.59 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.37 Å) and one longer (2.43 Å) La–N bond lengths. There are a spread of La–Br bond distances ranging from 3.11–3.43 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) La–N bond lengths. There are a spread of La–Br bond distances ranging from 3.11–3.43 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Br1- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Br bond distances ranging from 2.95–3.28 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The La–N bond length is 2.35 Å. The La–O bond length is 2.43 Å. There are a spread of La–Br bond distances ranging from 2.94–3.24 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The La–N bond length is 2.32 Å. The La–O bond length is 2.39 Å. There are a spread of La–Br bond distances ranging from 3.05–3.28 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The La–N bond length is 2.30 Å. The La–O bond length is 2.42 Å. There are a spread of La–Br bond distances ranging from 3.06–3.37 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share an edgeedge with one NLa4 tetrahedra and an edgeedge with one OLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share an edgeedge with one NLa4 tetrahedra and an edgeedge with one OLa4 tetrahedra. O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share edges with two NLa4 tetrahedra. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms.