cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350884
title: Materials Data on Ba4Mg(SiN3)2 by Materials Project

description: Ba4Mg(SiN3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.03 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Mg–N bond lengths are 2.19 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.82 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to six Ba2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to four Ba2+, one Mg2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing NBa4MgSi octahedra. The corner-sharing octahedra tilt angles range from 3–72°.
DOI: 10.17188/1350885
title: Materials Data on BaNa2Mg(PO4)2 by Materials Project

description: Na2BaMgP2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.93 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are six shorter (2.81 Å) and six longer (3.11 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Ba2+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1350887
title: Materials Data on CsZr2Al(PO4)4 by Materials Project

description: CsZr2Al(PO4)4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.72 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1350888
title: Materials Data on LiCa3Si2N5 by Materials Project

description: LiCa3Si2N5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to four N3- atoms. There are two shorter (2.02 Å) and two longer (2.58 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to six N3- atoms. There are a spread of Li–N bond distances ranging from 2.10–2.66 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with five SiN4 tetrahedra, edges with six CaN6 octahedra, and edges with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ca–N bond distances ranging from 2.38–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with four SiN4 tetrahedra, edges with nine CaN6 octahedra, and edges with two SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–N bond distances ranging from 2.36–2.80 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with five CaN6 octahedra, corners with three SiN4 tetrahedra, edges with eight CaN6 octahedra, and edges with two equivalent SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Ca–N bond distances ranging from 2.39–2.87 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–82°. There are a spread of Si–N bond distances ranging from 1.75–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with three CaN6 octahedra, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–80°. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two equivalent Ca2+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two Ca2+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to one Li1+, five Ca2+, and one Si4+ atom. In the fifth N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NCa5Si octahedra. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1350890
title: Materials Data on CsB5O8 by Materials Project

description: CsB5O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.60 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cs1+ and three B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms.
DOI: 10.17188/1350891
title: Materials Data on KPSO2 by Materials Project

description: KPSO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.85–2.92 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.78 Å. There are a spread of K–O bond distances ranging from 2.86–3.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There is one shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms.
DOI: 10.17188/1350892
title: Materials Data on K8N3O by Materials Project

description: K8N3O is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to three equivalent N2- and one O2- atom to form a mixture of edge and corner-sharing KN3O tetrahedra. All K–N bond lengths are 2.94 Å. The K–O bond length is 2.84 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1350893
title: Materials Data on BaAl2Si3(NO)4 by Materials Project

description: BaAl2Si3O4N4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to three N3- and eight O2- atoms. There are two shorter (3.15 Å) and one longer (3.38 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.87–3.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with three SiN3O tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with six SiN3O tetrahedra. There is one shorter (1.85 Å) and two longer (1.86 Å) Al–N bond length. The Al–O bond length is 1.74 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three AlO4 tetrahedra and corners with four equivalent SiN3O tetrahedra. There is two shorter (1.73 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three AlO4 tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. The Si–O bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+, one Al3+, and two Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two Al3+ atoms.
DOI: 10.17188/1350894
title: Materials Data on LiEuO2 by Materials Project

description: LiEuO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent EuO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent EuO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–73°. There are a spread of Li–O bond distances ranging from 1.92–2.20 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with four equivalent EuO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with four equivalent EuO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Eu–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Eu3+ atoms to form distorted OLi3Eu3 octahedra that share corners with six equivalent OLiEu3 trigonal pyramids, edges with six equivalent OLi3Eu3 octahedra, and edges with three equivalent OLiEu3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Eu3+ atoms to form distorted OLiEu3 trigonal pyramids that share corners with six equivalent OLi3Eu3 octahedra, corners with six equivalent OLiEu3 trigonal pyramids, and edges with three equivalent OLi3Eu3 octahedra. The corner-sharing octahedra tilt angles range from 2–81°.
DOI: 10.17188/1350897
title: Materials Data on MgSi2O5 by Materials Project

description: MgSi2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.50 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 square pyramids that share corners with four equivalent SiO6 octahedra and an edgeedge with one SiO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Si–O bond distances ranging from 1.70–1.78 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent SiO5 square pyramids and edges with two equivalent SiO6 octahedra. There is four shorter (1.77 Å) and two longer (1.84 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Si4+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Si2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Si2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms.
DOI: 10.17188/1350898
title: Materials Data on Ca16(SiN2)17 by Materials Project

description: Ca16(SiN2)17 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N+2.94- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent CaN6 pentagonal pyramids, corners with six SiN4 tetrahedra, and edges with three SiN4 tetrahedra. There are four shorter (2.54 Å) and two longer (2.60 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight N+2.94- atoms. There are four shorter (2.65 Å) and four longer (2.71 Å) Ca–N bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N+2.94- atoms. There are three shorter (2.26 Å) and three longer (2.75 Å) Ca–N bond lengths. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N+2.94- atoms to form SiN4 tetrahedra that share corners with four SiN4 tetrahedra and edges with three equivalent CaN6 pentagonal pyramids. There is one shorter (1.74 Å) and three longer (1.78 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four equivalent N+2.94- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and edges with six equivalent CaN6 pentagonal pyramids. All Si–N bond lengths are 1.78 Å. In the third Si4+ site, Si4+ is bonded to four N+2.94- atoms to form SiN4 tetrahedra that share corners with three equivalent CaN6 pentagonal pyramids and corners with six SiN4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.82 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to four N+2.94- atoms to form SiN4 tetrahedra that share corners with three equivalent CaN6 pentagonal pyramids and corners with three equivalent SiN4 tetrahedra. There is one shorter (1.67 Å) and three longer (1.77 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded to four N+2.94- atoms to form SiN4 tetrahedra that share corners with three equivalent CaN6 pentagonal pyramids and corners with six SiN4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.89 Å) Si–N bond length. There are six inequivalent N+2.94- sites. In the first N+2.94- site, N+2.94- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one Si4+ atom. In the second N+2.94- site, N+2.94- is bonded to three equivalent Ca2+ and two Si4+ atoms to form a mixture of corner and edge-sharing NCa3Si2 trigonal bipyramids. In the third N+2.94- site, N+2.94- is bonded in a 6-coordinate geometry to four Ca2+ and two Si4+ atoms. In the fourth N+2.94- site, N+2.94- is bonded in a tetrahedral geometry to four equivalent Si4+ atoms. In the fifth N+2.94- site, N+2.94- is bonded to four equivalent Si4+ atoms to form corner-sharing NSi4 tetrahedra. In the sixth N+2.94- site, N+2.94- is bonded to three Ca2+ and two Si4+ atoms to form distorted NCa3Si2 trigonal bipyramids that share a cornercorner with one NSi4 tetrahedra, corners with five NCa3Si2 trigonal bipyramids, and edges with four equivalent NCa3Si2 trigonal bipyramids.
DOI: 10.17188/1350899
title: Materials Data on Ce3ZrO8 by Materials Project

description: Ce3ZrO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.47 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.49 Å. Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1350900
title: Materials Data on ThAsS by Materials Project

description: ThAsS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent As2- and five equivalent S2- atoms. All Th–As bond lengths are 3.10 Å. There are four shorter (2.93 Å) and one longer (2.95 Å) Th–S bond lengths. As2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent As2- atoms. All As–As bond lengths are 2.85 Å. S2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.