cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282612
title: Materials Data on Bi14SO24 by Materials Project

description: Bi14SO24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Bi+3.57+ sites. In the first Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.94 Å. In the second Bi+3.57+ site, Bi+3.57+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.69 Å. In the third Bi+3.57+ site, Bi+3.57+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.80 Å. In the fourth Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.90 Å. In the fifth Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.86 Å. In the sixth Bi+3.57+ site, Bi+3.57+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.74 Å. In the seventh Bi+3.57+ site, Bi+3.57+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.86 Å. S2- is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.59 Å) and two longer (1.60 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the second O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.57+ and one S2- atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.57+ and one S2- atom. In the tenth O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms.
DOI: 10.17188/1282614
title: Materials Data on TaAlO4 by Materials Project

description: TaAlO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is four shorter (1.95 Å) and two longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Al3+ atom.
DOI: 10.17188/1282615
title: Materials Data on Ba3Bi2F12 by Materials Project

description: Ba3Bi2F12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–2.77 Å. In the third Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form distorted corner-sharing BiF6 pentagonal pyramids. There are a spread of Bi–F bond distances ranging from 2.19–2.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.14–2.95 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Bi tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Bi tetrahedra. In the sixth F1- site, F1- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of edge and corner-sharing FBa3Bi tetrahedra. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Bi3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Bi3+ atom. In the twelfth F1- site, F1- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FBa3Bi tetrahedra.
DOI: 10.17188/1282616
title: Materials Data on ErCuSe2 by Materials Project

description: ErCuSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent ErSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.80 Å) and three longer (2.93 Å) Er–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent ErSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are three shorter (2.44 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Cu1+ atoms to form distorted SeEr3Cu3 octahedra that share corners with six equivalent SeEr3Cu trigonal pyramids, edges with six equivalent SeEr3Cu3 octahedra, and edges with three equivalent SeEr3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Er3+ and one Cu1+ atom to form distorted SeEr3Cu trigonal pyramids that share corners with six equivalent SeEr3Cu3 octahedra, corners with six equivalent SeEr3Cu trigonal pyramids, and edges with three equivalent SeEr3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–77°.
DOI: 10.17188/1282618
title: Materials Data on Ce3Dy2O9 by Materials Project

description: Dy2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.16–2.45 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.16–2.47 Å. There are three 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 2.28–2.49 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 2.27–2.50 Å. In the third 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 2.30–2.44 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Dy2 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Dy2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Dy2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing OCe2Dy2 tetrahedra. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form distorted OCe2Dy2 tetrahedra that share corners with fourteen ODy4 tetrahedra and edges with five OCe2Dy2 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Dy2 tetrahedra.
DOI: 10.17188/1282621
title: Materials Data on NaPrS2 by Materials Project

description: NaPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent PrS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent PrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.88 Å) and two longer (3.18 Å) Na–S bond lengths. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent PrS6 octahedra, edges with four equivalent PrS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.86 Å) and four longer (2.88 Å) Pr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SNa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and two longer (2.88 Å) S–Pr bond lengths. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SNa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SNa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1282623
title: Materials Data on Dy2PbS4 by Materials Project

description: Dy2PbS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.10 Å. Pb2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.92 Å) and four longer (3.13 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Dy3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282624
title: Materials Data on Rb2Bi3F11 by Materials Project

description: Rb2Bi3F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five F1- atoms to form distorted corner-sharing RbF5 trigonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.62–2.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.12 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.16–2.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.65 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Rb1+ and one Bi3+ atom to form distorted FRb3Bi tetrahedra that share corners with six equivalent FRb3Bi tetrahedra and corners with three equivalent FRb4 trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four Rb1+ atoms to form FRb4 trigonal pyramids that share corners with three equivalent FRb3Bi tetrahedra and corners with six equivalent FRb4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1282626
title: Materials Data on Ba9(LaS6)2 by Materials Project

description: Ba9(LaS6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two equivalent LaS6 octahedra, corners with three BaS6 octahedra, edges with two equivalent LaS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ba–S bond distances ranging from 3.06–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (3.19 Å) and four longer (3.22 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two equivalent LaS6 octahedra, corners with three BaS6 octahedra, edges with two equivalent LaS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–S bond distances ranging from 3.06–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (3.21 Å) and two longer (3.22 Å) Ba–S bond lengths. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six BaS6 octahedra, edges with three equivalent LaS6 octahedra, and edges with six BaS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All La–S bond lengths are 2.96 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two equivalent La3+ atoms to form SBa3La2 square pyramids that share corners with three SBa6 octahedra, corners with six equivalent SBa3La2 square pyramids, edges with three SBa6 octahedra, and edges with five equivalent SBa3La2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three equivalent SBa3La2 square pyramids, edges with nine SBa6 octahedra, and edges with three equivalent SBa3La2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three equivalent SBa3La2 square pyramids, edges with nine SBa6 octahedra, and edges with three equivalent SBa3La2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1282627
title: Materials Data on La4Ag2Se7 by Materials Project

description: La4Ag2Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.04–3.52 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.47 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.04–3.46 Å. In the fourth La3+ site, La3+ is bonded to six Se2- atoms to form distorted LaSe6 pentagonal pyramids that share corners with two equivalent LaSe6 pentagonal pyramids, corners with four AgSe6 pentagonal pyramids, edges with two equivalent AgSe6 pentagonal pyramids, and faces with two equivalent AgSe6 pentagonal pyramids. There are a spread of La–Se bond distances ranging from 2.87–3.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent LaSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, an edgeedge with one AgSe6 pentagonal pyramid, and edges with two equivalent LaSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.76–3.23 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent LaSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, edges with three AgSe6 pentagonal pyramids, and faces with two equivalent LaSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.75–3.36 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three La3+ and three Ag1+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted octahedral geometry to four La3+ and two Ag1+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three La3+ and three Ag1+ atoms.
DOI: 10.17188/1282628
title: Materials Data on LaSb2Au by Materials Project

description: LaAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.24–3.27 Å. Au3+ is bonded in a distorted hexagonal planar geometry to six Sb3- atoms. There are four shorter (3.24 Å) and two longer (3.25 Å) Au–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Au3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Au3+ atoms.
DOI: 10.17188/1282629
title: Materials Data on NaLaS2 by Materials Project

description: NaLaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent LaS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent LaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.91 Å) and two longer (3.25 Å) Na–S bond lengths. La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent LaS6 octahedra, edges with four equivalent LaS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.88 Å) and four longer (2.91 Å) La–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.91 Å) and one longer (3.25 Å) S–Na bond lengths. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.