cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192869
title: Materials Data on ZrMnSi2 by Materials Project

description: ZrMnSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.76–2.91 Å. In the second Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form ZrSi7 pentagonal bipyramids that share corners with four equivalent MnSi6 octahedra, corners with two equivalent ZrSi7 pentagonal bipyramids, an edgeedge with one ZrSi7 pentagonal bipyramid, and faces with four equivalent MnSi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Si bond distances ranging from 2.72–2.85 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six Si4- atoms to form distorted MnSi6 octahedra that share corners with four equivalent MnSi6 octahedra, corners with two equivalent ZrSi7 pentagonal bipyramids, edges with two equivalent MnSi6 octahedra, faces with two equivalent MnSi6 octahedra, and faces with two equivalent ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Mn–Si bond distances ranging from 2.45–2.50 Å. In the second Mn4+ site, Mn4+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.49 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Mn4+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Zr4+ and two equivalent Mn4+ atoms. In the third Si4- site, Si4- is bonded in a 2-coordinate geometry to six Zr4+, two equivalent Mn4+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+ and four equivalent Mn4+ atoms. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent Mn4+ atoms.
DOI: 10.17188/1192870
title: Materials Data on RbO3 by Materials Project

description: RbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.27 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Rb and two O atoms. Both O–O bond lengths are 1.37 Å. In the second O site, O is bonded to four equivalent Rb and one O atom to form a mixture of distorted face, edge, and corner-sharing ORb4O trigonal bipyramids. In the third O site, O is bonded to four equivalent Rb and one O atom to form a mixture of distorted face, edge, and corner-sharing ORb4O trigonal bipyramids.
DOI: 10.17188/1192871
title: Materials Data on Na10YbSn12 by Materials Project

description: Na10YbSn12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Sn atoms to form corner-sharing NaSn4 tetrahedra. All Na–Sn bond lengths are 3.24 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to one Yb and nine equivalent Sn atoms. The Na–Yb bond length is 3.76 Å. There are three shorter (3.47 Å) and six longer (3.54 Å) Na–Sn bond lengths. Yb is bonded in a 12-coordinate geometry to four equivalent Na and twelve equivalent Sn atoms. All Yb–Sn bond lengths are 3.47 Å. Sn is bonded in a 9-coordinate geometry to five Na, one Yb, and three equivalent Sn atoms. There are one shorter (2.91 Å) and two longer (3.00 Å) Sn–Sn bond lengths.
DOI: 10.17188/1192872
title: Materials Data on SrSn3 by Materials Project

description: SrSn3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sn atoms to form a mixture of distorted corner and face-sharing SrSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.50–3.63 Å. In the second Sr site, Sr is bonded to twelve Sn atoms to form a mixture of corner and face-sharing SrSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.47–3.56 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.28 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and four Sn atoms. Both Sn–Sn bond lengths are 3.06 Å.
DOI: 10.17188/1192873
title: Materials Data on BaCaAlF7 by Materials Project

description: BaCaAlF7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.19 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.25–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.24–2.49 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Ca2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom.
DOI: 10.17188/1192874
title: Materials Data on Ag2TeO3 by Materials Project

description: Ag2TeO3 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.97 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted corner-sharing AgO5 square pyramids. There are a spread of Ag–O bond distances ranging from 2.37–2.71 Å. Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–3.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Ag1+ and two equivalent Te4+ atoms.
DOI: 10.17188/1192875
title: Materials Data on Ce3SiAgSe7 by Materials Project

description: Ce3AgSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.02–3.23 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ag–Se bond lengths are 2.57 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Si4+ atom.
DOI: 10.17188/1192876
title: Materials Data on K7TaAs4 by Materials Project

description: K7TaAs4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent TaAs4 tetrahedra, corners with four equivalent KAs4 tetrahedra, and an edgeedge with one TaAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.25–3.47 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.79 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four As3- atoms. The K–K bond length is 3.35 Å. There are a spread of K–As bond distances ranging from 3.19–3.56 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.48–3.86 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are one shorter (3.25 Å) and two longer (3.35 Å) K–As bond lengths. Ta5+ is bonded to four As3- atoms to form TaAs4 tetrahedra that share corners with four equivalent KAs4 tetrahedra and edges with two equivalent KAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.51–2.55 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to seven K1+ and one Ta5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Ta5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Ta5+ atom.
DOI: 10.17188/1192877
title: Materials Data on NdF3 by Materials Project

description: NdF3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Nd3+ and one F1- atom. The F–F bond length is 2.52 Å. In the third F1- site, F1- is bonded to six equivalent Nd3+ and six equivalent F1- atoms to form face-sharing FNd6F6 cuboctahedra.
DOI: 10.17188/1192878
title: Materials Data on Na2TiF6 by Materials Project

description: Na2TiF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, an edgeedge with one TiF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Na–F bond distances ranging from 2.32–2.39 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There is three shorter (1.90 Å) and three longer (1.91 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share edges with six equivalent NaF6 octahedra. All Ti–F bond lengths are 1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Ti4+ atom.
DOI: 10.17188/1192879
title: Materials Data on BaLaCuS3 by Materials Project

description: BaLaCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.26 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent LaS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent LaS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.33–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ba2+, two equivalent La3+, and one Cu1+ atom to form distorted edge-sharing SBa3La2Cu octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1192880
title: Materials Data on Ti2Ni by Materials Project

description: Ti2Ni crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six equivalent Ni atoms. All Ti–Ni bond lengths are 2.48 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Ni atoms. Both Ti–Ni bond lengths are 2.59 Å. Ni is bonded in a 12-coordinate geometry to six Ti atoms.
DOI: 10.17188/1192882
title: Materials Data on BaTb2ZnO5 by Materials Project

description: BaTb2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.34 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with four equivalent TbO7 pentagonal bipyramids, edges with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one TbO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.32–2.42 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five TbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one TbO7 pentagonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.33–2.39 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five equivalent TbO7 pentagonal bipyramids, edges with three TbO7 pentagonal bipyramids, and a faceface with one TbO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Tb3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Tb2Zn octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Tb3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tb3+, and one Zn2+ atom.
DOI: 10.17188/1192884
title: Materials Data on Ba3TaAs3O by Materials Project

description: Ba3TaAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five As3- and one O2- atom. There are a spread of Ba–As bond distances ranging from 3.32–3.59 Å. The Ba–O bond length is 2.69 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- and one O2- atom to form distorted BaAs5O octahedra that share corners with two equivalent BaAs5O octahedra, corners with four equivalent TaAs3O tetrahedra, edges with two equivalent BaAs5O octahedra, and an edgeedge with one TaAs3O tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–As bond distances ranging from 3.26–3.45 Å. The Ba–O bond length is 2.71 Å. Ta5+ is bonded to three As3- and one O2- atom to form distorted TaAs3O tetrahedra that share corners with four equivalent BaAs5O octahedra and an edgeedge with one BaAs5O octahedra. The corner-sharing octahedra tilt angles range from 11–81°. All Ta–As bond lengths are 2.49 Å. The Ta–O bond length is 1.88 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Ba2+ and one Ta5+ atom to form AsBa5Ta octahedra that share corners with two equivalent AsBa5Ta octahedra, corners with four equivalent OBa3Ta tetrahedra, edges with ten AsBa5Ta octahedra, and an edgeedge with one OBa3Ta tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second As3- site, As3- is bonded to five Ba2+ and one Ta5+ atom to form distorted AsBa5Ta octahedra that share corners with six equivalent AsBa5Ta octahedra, corners with two equivalent OBa3Ta tetrahedra, edges with eight AsBa5Ta octahedra, and edges with two equivalent OBa3Ta tetrahedra. The corner-sharing octahedra tilt angles range from 5–58°. O2- is bonded to three Ba2+ and one Ta5+ atom to form OBa3Ta tetrahedra that share corners with eight AsBa5Ta octahedra and edges with five AsBa5Ta octahedra. The corner-sharing octahedra tilt angles range from 24–74°.
DOI: 10.17188/1192885
title: Materials Data on Al2Mo3C by Materials Project

description: Mo3Al2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to six equivalent Al and two equivalent C atoms. There are four shorter (2.84 Å) and two longer (2.93 Å) Mo–Al bond lengths. Both Mo–C bond lengths are 2.16 Å. Al is bonded to nine equivalent Mo and three equivalent Al atoms to form AlAl3Mo9 cuboctahedra that share corners with fifteen equivalent AlAl3Mo9 cuboctahedra, edges with three equivalent CMo6 octahedra, faces with ten equivalent AlAl3Mo9 cuboctahedra, and faces with four equivalent CMo6 octahedra. All Al–Al bond lengths are 2.56 Å. C is bonded to six equivalent Mo atoms to form distorted CMo6 octahedra that share corners with six equivalent CMo6 octahedra, edges with six equivalent AlAl3Mo9 cuboctahedra, and faces with eight equivalent AlAl3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1192887
title: Materials Data on BaSbF5 by Materials Project

description: BaSbF5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.92 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.01–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sb3+ atom.
DOI: 10.17188/1192888
title: Materials Data on KGa3 by Materials Project

description: KGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to three K and twelve Ga atoms. There are one shorter (3.69 Å) and two longer (3.70 Å) K–K bond lengths. There are a spread of K–Ga bond distances ranging from 3.70–3.74 Å. In the second K site, K is bonded in a 12-coordinate geometry to four equivalent K and twelve Ga atoms. There are four shorter (3.57 Å) and eight longer (3.77 Å) K–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five K and five Ga atoms. There are one shorter (2.47 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Ga atoms.
DOI: 10.17188/1192902
title: Materials Data on Na6Ge2Se7 by Materials Project

description: Na6Ge2Se7 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 to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent GeSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Na–Se bond distances ranging from 2.91–3.24 Å. In the second 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 GeSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Na–Se bond distances ranging from 3.02–3.53 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.87 Å) and two longer (2.94 Å) Na–Se bond lengths. 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 2.99–3.60 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third Se2- site, Se2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ge4+ atoms.