Materials Data on RbLiH4S2(NO3)2 by Materials Project

Abstract

RbLiH4S2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.38 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.67 Å. In the fourth N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. In the third S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the fourth S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Li1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2- atom.