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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V(BS2)2 by Materials Project

V(BS2)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V(BS2)2 sheet oriented in the (0, 0, 1) direction. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with eight equivalent BS5 trigonal bipyramids, edges with two equivalent VS6 octahedra, and faces with two equivalent BS5 trigonal bipyramids. There are four shorter (2.37 Å) and two longer (2.45 Å) V–S bond lengths. B3+ is bonded to five S2- atoms to form distorted BS5 trigonal bipyramids that share corners with four equivalent VS6 octahedra, edges with four equivalent BS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of B–S bond distances ranging from 2.00–2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one V2+ and three equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BS2)2 by Materials Project

Sr(BS2)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.16–3.62 Å. In the second Sr2+ site, Sr2+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Sr–S bond lengths are 3.07 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Sr2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BS2)2 by Materials Project

Ba(BS2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.79–1.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(BS2)2 by Materials Project

Eu(BS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 2.94–3.55 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.95 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.88–1.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Eu2+ and two B3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Eu2+ and two equivalent B3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Eu2+ and two equivalent B3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Eu2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BS2 by Materials Project

BS2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two octaboron hexadecasulfide molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the third S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLi(BS2)3 by Materials Project

LiBa(BS2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.65 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ba2+, and one B3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLi(BS2)3 by Materials Project

LiSr(BS2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.62 Å. Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.05–3.56 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) B–S bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.79–1.83 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Sr2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sr2+, and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifth S2- site, S2- is bonded to one Li1+, two equivalent Sr2+, and one B3+ atom to form distorted corner-sharing SSr2LiB tetrahedra. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BS2)2 by Materials Project

Sr(BS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.56 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.89–1.97 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent B3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BS2 by Materials Project

BS2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four borothiine-2,4,6-trithiol molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.82 Å) B–S bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.78 Å) and two longer (1.82 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.78 Å) and two longer (1.82 Å) B–S bond length. There are six inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom. In the second S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BS2)2 by Materials Project

CaB2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.40 Å. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve equivalent BS4 tetrahedra and edges with six equivalent BS4 tetrahedra. There are six shorter (3.25 Å) and six longer (3.27 Å) Ca–S bond lengths. B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two equivalent CaS12 cuboctahedra, corners with four equivalent BS4 tetrahedra, and an edgeedge with one CaS12 cuboctahedra. There are a spread of B–S bond distances ranging from 1.92–1.97 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗