cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192238
title: Materials Data on Y2HfS5 by Materials Project

description: Y2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.82–2.99 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.51–2.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Y3+ and one Hf4+ atom to form distorted SY4Hf trigonal bipyramids that share corners with four equivalent SY4Hf square pyramids, corners with four equivalent SY2Hf2 tetrahedra, corners with five SY4Hf trigonal bipyramids, an edgeedge with one SY4Hf square pyramid, edges with four equivalent SY2Hf2 tetrahedra, edges with four equivalent SY4Hf trigonal bipyramids, and a faceface with one SY4Hf square pyramid. In the second S2- site, S2- is bonded to four equivalent Y3+ and one Hf4+ atom to form distorted SY4Hf square pyramids that share corners with eight equivalent SY2Hf2 tetrahedra, corners with nine SY4Hf trigonal bipyramids, edges with two equivalent SY4Hf square pyramids, edges with two equivalent SY2Hf2 tetrahedra, edges with three SY4Hf trigonal bipyramids, and a faceface with one SY4Hf trigonal bipyramid. In the third S2- site, S2- is bonded to four equivalent Y3+ and one Hf4+ atom to form distorted SY4Hf trigonal bipyramids that share corners with five equivalent SY4Hf square pyramids, corners with four equivalent SY2Hf2 tetrahedra, corners with five SY4Hf trigonal bipyramids, edges with two equivalent SY4Hf square pyramids, edges with four equivalent SY2Hf2 tetrahedra, and edges with four equivalent SY4Hf trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Y3+ and two equivalent Hf4+ atoms to form distorted SY2Hf2 tetrahedra that share corners with four equivalent SY4Hf square pyramids, corners with six equivalent SY2Hf2 tetrahedra, corners with four SY4Hf trigonal bipyramids, an edgeedge with one SY4Hf square pyramid, an edgeedge with one SY2Hf2 tetrahedra, and edges with four SY4Hf trigonal bipyramids.
DOI: 10.17188/1192239
title: Materials Data on CuO by Materials Project

description: CuO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. O2- is bonded to four equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra.
DOI: 10.17188/1192240
title: Materials Data on KNa4GeAs3 by Materials Project

description: KNa4GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with four equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.47 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.32 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, a cornercorner with one KAs5 trigonal bipyramid, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.12–3.37 Å. Ge4+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.36–2.39 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Ge4+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to three equivalent K1+, five Na1+, and one Ge4+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ge4+ atom.
DOI: 10.17188/1192241
title: Materials Data on Ba2Sb3 by Materials Project

description: Ba2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–4.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.60–3.80 Å. In the fourth Ba2+ site, Ba2+ is bonded to eight Sb+1.33- atoms to form a mixture of corner, edge, and face-sharing BaSb8 hexagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.56–3.78 Å. There are six inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Ba2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.93 Å. In the third Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Ba2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.91 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.92 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 3.08 Å. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb+1.33- atoms.
DOI: 10.17188/1192242
title: Materials Data on NaTbGeO4 by Materials Project

description: NaTbGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent TbO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent TbO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Tb–O bond distances ranging from 2.24–2.38 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TbO6 octahedra, an edgeedge with one TbO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Tb3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Tb3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Tb3+, and one Ge4+ atom.
DOI: 10.17188/1192243
title: Materials Data on Pr3Si6N11 by Materials Project

description: Pr3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.62 Å) and four longer (2.64 Å) Pr–N bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Pr–N bond distances ranging from 2.49–2.91 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Pr3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to two Pr3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NPr2Si2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Pr3+ and three Si4+ atoms.
DOI: 10.17188/1192244
title: Materials Data on Na3GeTe3 by Materials Project

description: Na3GeTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 pentagonal pyramids that share corners with six equivalent NaTe6 octahedra, corners with five equivalent NaTe5 square pyramids, edges with three equivalent NaTe6 pentagonal pyramids, an edgeedge with one NaTe5 square pyramid, faces with two equivalent NaTe6 octahedra, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedra tilt angles range from 36–78°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with two equivalent NaTe6 octahedra, corners with six equivalent NaTe6 pentagonal pyramids, corners with three equivalent NaTe5 square pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent NaTe5 square pyramids, faces with two equivalent NaTe6 pentagonal pyramids, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Na–Te bond distances ranging from 3.19–3.57 Å. In the third Na1+ site, Na1+ is bonded to five Te2- atoms to form distorted NaTe5 square pyramids that share corners with three equivalent NaTe6 octahedra, corners with five equivalent NaTe6 pentagonal pyramids, corners with four equivalent NaTe5 square pyramids, edges with two equivalent NaTe6 octahedra, an edgeedge with one NaTe6 pentagonal pyramid, a faceface with one NaTe6 octahedra, and a faceface with one NaTe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Na–Te bond distances ranging from 3.13–3.74 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Na1+ and one Ge3+ atom to form distorted face-sharing TeNa6Ge pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge3+ atom.
DOI: 10.17188/1192245
title: Materials Data on Th2Co17 by Materials Project

description: Th2Co17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Th–Co bond distances ranging from 3.01–3.24 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Th and ten Co atoms to form distorted CoTh2Co10 cuboctahedra that share corners with fourteen CoTh2Co10 cuboctahedra, edges with six CoTh3Co9 cuboctahedra, and faces with ten CoTh2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. In the second Co site, Co is bonded to two equivalent Th and ten Co atoms to form distorted CoTh2Co10 cuboctahedra that share corners with fourteen CoTh2Co10 cuboctahedra, edges with six CoTh3Co9 cuboctahedra, and faces with ten CoTh2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Th and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.64 Å. In the fourth Co site, Co is bonded to three equivalent Th and nine Co atoms to form a mixture of corner, edge, and face-sharing CoTh3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.60 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Th and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.66 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Th and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.60 Å. In the seventh Co site, Co is bonded to three equivalent Th and nine Co atoms to form a mixture of corner, edge, and face-sharing CoTh3Co9 cuboctahedra. The Co–Co bond length is 2.47 Å.
DOI: 10.17188/1192246
title: Materials Data on BaLaAlO4 by Materials Project

description: BaLaAlO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent La3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, two equivalent La3+, and one Al3+ atom.
DOI: 10.17188/1192247
title: Materials Data on Yb2Ge by Materials Project

description: Yb2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ge atoms to form a mixture of corner and edge-sharing YbGe4 tetrahedra. There are a spread of Yb–Ge bond distances ranging from 2.96–3.03 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.53 Å. Ge is bonded in a 9-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1192248
title: Materials Data on Sr3(GaN2)2 by Materials Project

description: Sr3Ga2N4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with six equivalent GaN4 tetrahedra, edges with two equivalent SrN6 octahedra, and edges with three equivalent GaN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.71–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form distorted GaN4 tetrahedra that share corners with six equivalent SrN6 octahedra and edges with two equivalent GaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–78°. There are two shorter (2.01 Å) and two longer (2.07 Å) Ga–N bond lengths. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share edges with three equivalent SrN6 octahedra and edges with two equivalent GaN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Ga–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms.
DOI: 10.17188/1192249
title: Materials Data on LiAlGeO4 by Materials Project

description: LiAlGeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom.
DOI: 10.17188/1192250
title: Materials Data on Y2C3 by Materials Project

description: Y2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine equivalent C2- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.83 Å. C2- is bonded to six equivalent Y3+ and one C2- atom to form a mixture of distorted edge, face, and corner-sharing CY6C trigonal bipyramids. The C–C bond length is 1.34 Å.
DOI: 10.17188/1192252
title: Materials Data on LaNi5P3 by Materials Project

description: LaNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of La–P bond distances ranging from 3.08–3.26 Å. There are three inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.33 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.39 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Ni–P bond lengths are 2.32 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent La3+ and six Ni+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Ni+1.20+ atoms.
DOI: 10.17188/1192253
title: Materials Data on CdPd by Materials Project

description: PdCd is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pd–Cd bond lengths are 2.85 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1192254
title: Materials Data on AlPt2 by Materials Project

description: AlPt2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.89 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four Al atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Pt–Al bond lengths. In the third Pt site, Pt is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.62–2.87 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to six Al atoms. There are four shorter (2.70 Å) and two longer (2.76 Å) Pt–Al bond lengths. In the fifth Pt site, Pt is bonded in a 12-coordinate geometry to six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.99 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Pt atoms to form a mixture of corner and face-sharing AlPt12 cuboctahedra. In the second Al site, Al is bonded in a 10-coordinate geometry to ten Pt atoms. In the third Al site, Al is bonded in a distorted body-centered cubic geometry to eight Pt atoms.
DOI: 10.17188/1192255
title: Materials Data on Na6Si2Se7 by Materials Project

description: Na6Si2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.86 Å) and two longer (2.94 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent SiSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, and edges with two equivalent SiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–Se bond distances ranging from 2.90–3.29 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two NaSe6 octahedra, a cornercorner with one SiSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–40°. There are a spread of Na–Se bond distances ranging from 2.99–3.54 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.97–3.60 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one SiSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Si–Se bond distances ranging from 2.27–2.35 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to four Na1+ and two equivalent Si4+ atoms. In the second Se2- site, Se2- is bonded to five Na1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the third Se2- site, Se2- is bonded to five Na1+ and one Si4+ atom to form a mixture of edge and corner-sharing SeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom.