cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271105
title: Materials Data on AlF3 by Materials Project

description: AlF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. All Al–F bond lengths are 1.82 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. All Al–F bond lengths are 1.82 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1271106
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Keatite structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1271107
title: Materials Data on CSNO2F3 by Materials Project

description: CF3SO2N crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formyl fluoride molecules and twelve NS(O)F2 clusters. In four of the NS(O)F2 clusters, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In eight of the NS(O)F2 clusters, N5+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. There is one shorter (1.57 Å) and one longer (1.58 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1271108
title: Materials Data on K3Na2LiTeO6 by Materials Project

description: K3Na2LiTeO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.23 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.03 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.88 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.55 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, one Li1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, two Na1+, one Li1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, one Na1+, one Li1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, two Na1+, one Li1+, and one Te6+ atom.
DOI: 10.17188/1271109
title: Materials Data on K2Na2IrO4 by Materials Project

description: K2Na2IrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.79 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ir–O bond distances ranging from 1.93–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Ir4+ atom.
DOI: 10.17188/1271110
title: Materials Data on PS2N(Cl3O2)2 by Materials Project

description: N2(PCl4)2(SO2Cl)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules, four ammonia molecules, and eight SO2Cl clusters. In each SO2Cl cluster, S2+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. The S–Cl bond length is 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. Cl1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1271111
title: Materials Data on K2Ag6Sn3S10 by Materials Project

description: K2Ag6Sn3S10 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.43 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.50–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.21 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.36–2.48 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent AgS4 trigonal pyramids. There are two shorter (2.43 Å) and two longer (2.46 Å) Sn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SAg3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Ag1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Ag1+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Ag1+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ag1+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1271112
title: Materials Data on HgCSNCl by Materials Project

description: HgCNSCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent N3-, one S2-, and three equivalent Cl1- atoms to form distorted edge-sharing HgSN2Cl3 octahedra. Both Hg–N bond lengths are 2.84 Å. The Hg–S bond length is 2.42 Å. There are one shorter (2.39 Å) and two longer (3.22 Å) Hg–Cl bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. S2- is bonded in a distorted T-shaped geometry to one Hg2+, one C4+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. Cl1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one S2- atom.
DOI: 10.17188/1271113
title: Materials Data on CSNCl by Materials Project

description: ClSCN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ClSCN clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to one N1-, one S2-, and one Cl1- atom. The C–N bond length is 1.49 Å. The C–S bond length is 1.86 Å. The C–Cl bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N1- and one Cl1- atom. The C–N bond length is 1.28 Å. The C–Cl bond length is 1.74 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) N–S bond length. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1- atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1271114
title: Materials Data on LiBi(PdO2)2 by Materials Project

description: LiBiPd2O4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.97 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to one Li1+, two equivalent Pd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLiBiPd2 tetrahedra.
DOI: 10.17188/1271116
title: Materials Data on ErCuTe2BrO6 by Materials Project

description: ErCuTe2O6Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.57 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Br bond length is 3.03 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Br bond length is 3.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. Br1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.
DOI: 10.17188/1271117
title: Materials Data on OsO2F3 by Materials Project

description: OsO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two OsO2F3 clusters. there are two inequivalent Os7+ sites. In the first Os7+ site, Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.68 Å. There are a spread of Os–F bond distances ranging from 1.89–2.05 Å. In the second Os7+ site, Os7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.90–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Os7+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Os7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.
DOI: 10.17188/1271118
title: Materials Data on U5Re5Si9 by Materials Project

description: U5Re5Si9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent U+4.20+ sites. In the first U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are six shorter (2.88 Å) and three longer (2.97 Å) U–Si bond lengths. In the second U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.86–3.02 Å. In the third U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.91–3.19 Å. In the fourth U+4.20+ site, U+4.20+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) U–Si bond lengths. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.70 Å. In the second Re3+ site, Re3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Re–Si bond lengths are 2.70 Å. In the third Re3+ site, Re3+ is bonded to six Si4- atoms to form a mixture of distorted corner and face-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.42–2.52 Å. In the fourth Re3+ site, Re3+ is bonded to five Si4- atoms to form ReSi5 square pyramids that share corners with two equivalent ReSi6 octahedra, corners with four equivalent ReSi5 square pyramids, and a faceface with one ReSi6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Re–Si bond distances ranging from 2.48–2.52 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four U+4.20+, three Re3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three U+4.20+, four Re3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.68 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five U+4.20+, three Re3+, and one Si4- atom. The Si–Si bond length is 2.50 Å. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to four U+4.20+, three Re3+, and three Si4- atoms. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1271119
title: Materials Data on CS3(Br2N)2 by Materials Project

description: CN2S3Br(Br)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four 1,3,2,4-dithiadiazol-5-yl thiohypobromite molecules and twelve hydrobromic acid molecules.
DOI: 10.17188/1271120
title: Materials Data on KNa3Al4(SiO4)4 by Materials Project

description: KNa3Al4Si4O16 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.07 Å. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.90 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 corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.76 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1271138
title: Materials Data on NaLa(SeO3)2 by Materials Project

description: NaLa(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two equivalent La3+, and one Se4+ atom to form distorted corner-sharing ONaLa2Se tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Se4+ atom.
DOI: 10.17188/1271139
title: Materials Data on NaLi3SiO4 by Materials Project

description: Li3NaSiO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.48 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom.