cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277307
title: Materials Data on MnH9C4NO6 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277308
title: Materials Data on Ca3Al2(SiO4)3 by Materials Project

description: Ca3Al2Si3O12 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.52 Å) Ca–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.94 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1277309
title: Materials Data on PrP by Materials Project

description: PrP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing PrP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–P bond lengths are 2.97 Å. P3- is bonded to six equivalent Pr3+ atoms to form a mixture of edge and corner-sharing PPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277311
title: Materials Data on I by Materials Project

description: I crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two I sheets oriented in the (0, 0, 1) direction. I is bonded in a square co-planar geometry to four equivalent I atoms. All I–I bond lengths are 3.23 Å.
DOI: 10.17188/1277312
title: Materials Data on CuO2 by Materials Project

description: CuO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two CuO2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1277314
title: Materials Data on BN by Materials Project

description: BN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. B3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BN6 pentagonal pyramids. All B–N bond lengths are 1.81 Å. N3- is bonded to six equivalent B3+ atoms to form a mixture of edge, corner, and face-sharing NB6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1277315
title: Materials Data on BaH2(CO2)2 by Materials Project

description: Ba(HCOO)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.06 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C2+ atom.
DOI: 10.17188/1277316
title: Materials Data on NaH2CSO4F3 by Materials Project

description: NaSO4H2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules; four hydrogen molecules; and one NaSO4 sheet oriented in the (1, 0, 0) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.76 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one S4+, and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one S4+ atom.
DOI: 10.17188/1277317
title: Materials Data on Na3YH12(CO5)3 by Materials Project

description: Na3YH12(CO5)3 crystallizes in the hexagonal P6_3 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 2.36–2.59 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.49 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1277318
title: Materials Data on ZnH8C4(NO3)2 by Materials Project

description: ZnH6(CO2)3CN2H2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of four diaziridine molecules; four hydrogen molecules; and two ZnH6(CO2)3 ribbons oriented in the (0, 1, 0) direction. In each ZnH6(CO2)3 ribbon, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Zn–O bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.12 Å. Both C–O bond lengths are 1.39 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1277319
title: Materials Data on ZrGaPt by Materials Project

description: PtGaZr crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Pt and six equivalent Ga atoms. There are a spread of Zr–Pt bond distances ranging from 2.81–2.89 Å. There are a spread of Zr–Ga bond distances ranging from 3.01–3.17 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Pt–Ga bond lengths are 2.68 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Pt–Ga bond lengths are 2.63 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Pt atoms.
DOI: 10.17188/1277320
title: Materials Data on SrH6(CO3)2 by Materials Project

description: SrCH6O5CO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four formaldehyde molecules and one SrCH6O5 framework. In the SrCH6O5 framework, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.65 Å. C2+ is bonded in a trigonal planar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.24 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sr2+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.
DOI: 10.17188/1277321
title: Materials Data on Sc by Materials Project

description: Sc is Protactinium-like structured and crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten equivalent Sc atoms. There are a spread of Sc–Sc bond distances ranging from 3.13–3.23 Å.
DOI: 10.17188/1277322
title: Materials Data on K3AlH6 by Materials Project

description: K3AlH6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of K–H bond distances ranging from 2.56–2.90 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to three H1- atoms. There are two shorter (2.53 Å) and one longer (2.63 Å) K–H bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of K–H bond distances ranging from 2.52–3.00 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There is two shorter (1.68 Å) and four longer (1.96 Å) Al–H bond length. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There is two shorter (1.66 Å) and four longer (1.97 Å) Al–H bond length. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to three K1+ and one Al3+ atom. In the second H1- site, H1- is bonded to five K1+ atoms to form a mixture of distorted edge and corner-sharing HK5 square pyramids. In the third H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded to five K1+ atoms to form a mixture of distorted edge and corner-sharing HK5 trigonal bipyramids. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1277323
title: Materials Data on MnGaNi2 by Materials Project

description: Ni2MnGa is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Ni and four equivalent Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, and faces with six equivalent GaMn4Ni8 cuboctahedra. All Mn–Ni bond lengths are 2.53 Å. All Mn–Ga bond lengths are 2.71 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Mn and eight equivalent Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight equivalent GaMn4Ni8 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, and faces with six equivalent MnGa4Ni8 cuboctahedra.
DOI: 10.17188/1277324
title: Materials Data on CuH2(CO2)2 by Materials Project

description: Cu(HCOO)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight formic acid molecules and four CuCHO2 ribbons oriented in the (0, 1, 0) direction. In each CuCHO2 ribbon, Cu2+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Cu–O bond length. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.
DOI: 10.17188/1277325
title: Materials Data on KTa(CuSe2)2 by Materials Project

description: KCu2TaSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.94 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Ta5+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Ta5+, and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Ta5+, and two Cu1+ atoms.
DOI: 10.17188/1277326
title: Materials Data on Na4TeH10(SeO8)2 by Materials Project

description: Na4H10Te(SeO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.37 Å. There are a spread of Na–O bond distances ranging from 2.34–2.59 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 2.37–2.67 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 2.16–2.37 Å. Se6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Te6+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Te6+, and one O2- atom. The O–O bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Se6+, and one O2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Te6+ atom.
DOI: 10.17188/1277327
title: Materials Data on H7CSeN3O4 by Materials Project

description: NH3CH2(NO)2H2SeO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; four H2SeO2 clusters; and four ~{n},~{n}'-dihydroxymethanimidamide molecules. In each H2SeO2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2- is bonded in a distorted L-shaped geometry to two O2- atoms. Both Se–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom.
DOI: 10.17188/1277328
title: Materials Data on KCSN by Materials Project

description: KCNS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.78 Å) and one longer (2.94 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.33–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.78 Å) and one longer (2.94 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.33–3.49 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, 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 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one C4+ atom.
DOI: 10.17188/1277329
title: Materials Data on LiSiNO by Materials Project

description: LiSiON crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded to one N3- and three equivalent O2- atoms to form distorted LiNO3 tetrahedra that share corners with six equivalent LiNO3 tetrahedra and corners with six equivalent SiN3O tetrahedra. The Li–N bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. Si4+ is bonded to three equivalent N3- and one O2- atom to form SiN3O tetrahedra that share corners with six equivalent LiNO3 tetrahedra and corners with six equivalent SiN3O tetrahedra. There is two shorter (1.76 Å) and one longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.61 Å. N3- is bonded to one Li1+ and three equivalent Si4+ atoms to form distorted corner-sharing NLiSi3 tetrahedra. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Si4+ atom.