cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207198
title: Materials Data on Sr(AsS2)2 by Materials Project

description: Sr(AsS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.02–3.33 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.92 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one As3+ atom. In the third S2- site, S2- is bonded to two equivalent Sr2+ and two As3+ atoms to form distorted corner-sharing SSr2As2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two As3+ atoms.
DOI: 10.5281/zenodo.4478968
title: Bridge_Distribution_Jingshi_Section

description: Data for the paper titled "Robust Placement of Water Quality Sensor for Long-distance Water"
DOI: 10.17188/1207199
title: Materials Data on NaHS by Materials Project

description: NaHS crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to three equivalent H1+ and three equivalent S2- atoms. All Na–H bond lengths are 2.60 Å. All Na–S bond lengths are 2.96 Å. H1+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1207200
title: Materials Data on Nd5AgSe8 by Materials Project

description: Nd5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent AgSe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with two equivalent AgSe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.98 Å) and four longer (3.18 Å) Nd–Se bond lengths. Ag1+ is bonded to eight Se2- atoms to form distorted AgSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.31 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom.
DOI: 10.17188/1207201
title: Materials Data on LiB3O5 by Materials Project

description: LiB3O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1207206
title: Materials Data on Ag3SBr by Materials Project

description: Ag3SBr crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.49 Å. Both Ag–Br bond lengths are 3.09 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.53 Å) and one longer (2.58 Å) Ag–S bond lengths. Both Ag–Br bond lengths are 3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.52 Å. Both Ag–Br bond lengths are 3.11 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.52 Å. Both Ag–Br bond lengths are 3.01 Å. S2- is bonded to six Ag1+ atoms to form corner-sharing SAg6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. Br1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.
DOI: 10.17188/1207207
title: Materials Data on Ta4GaSe8 by Materials Project

description: GaTa4Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta+3.25+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent TaSe6 pentagonal pyramids. There are three shorter (2.55 Å) and three longer (2.80 Å) Ta–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent TaSe6 pentagonal pyramids. All Ga–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.25+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing SeTa3Ga tetrahedra.
DOI: 10.17188/1207208
title: Materials Data on NdTlS2 by Materials Project

description: NdTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.86 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.28 Å. S2- is bonded to three equivalent Nd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SNd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207209
title: Materials Data on Cd(Ga3Te5)2 by Materials Project

description: Cd(Ga3Te5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. All Cd–Te bond lengths are 2.86 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CdTe4 tetrahedra and corners with six GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.60–2.71 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.71 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1207210
title: Materials Data on LiTaO3 by Materials Project

description: LiTaO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.08 Å) and three longer (2.31 Å) Li–O bond lengths. Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.93 Å) and three longer (2.09 Å) Ta–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1207211
title: Materials Data on P2S2O3 by Materials Project

description: P2S2O3 is alpha Po structured and crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four P2S2O3 clusters. P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.87 Å. All P–O bond lengths are 1.64 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1207212
title: Materials Data on CdGeP2 by Materials Project

description: CdGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Cd–P bond lengths are 2.59 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent CdP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form corner-sharing PCd2Ge2 tetrahedra.
DOI: 10.17188/1207213
title: Materials Data on Mn(NbS2)4 by Materials Project

description: Mn(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent MnS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.47 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent MnS6 octahedra. All Nb–S bond lengths are 2.50 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Mn2+ atom.
DOI: 10.17188/1207215
title: Materials Data on Sm4Sb3 by Materials Project

description: Sm4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm+2.25+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.14 Å) and three longer (3.38 Å) Sm–Sb bond lengths. Sb3- is bonded to eight equivalent Sm+2.25+ atoms to form a mixture of distorted edge, corner, and face-sharing SbSm8 hexagonal bipyramids.
DOI: 10.17188/1207217
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.69 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1207218
title: Materials Data on Na(Sm2Se3)4 by Materials Project

description: Na(Sm2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.25 Å) Na–Se bond lengths. There are three inequivalent Sm+2.88+ sites. In the first Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the second Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the third Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Na1+ and five Sm+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaSm5 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Na1+ and five Sm+2.88+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Sm+2.88+ atoms.
DOI: 10.17188/1207219
title: Materials Data on La2CdSe4 by Materials Project

description: CdLa2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of La–Se bond distances ranging from 2.96–3.44 Å. Cd2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.85 Å) and four longer (3.46 Å) Cd–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1207220
title: Materials Data on CeThO4 by Materials Project

description: ThCeO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.41 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.39 Å. O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra.
DOI: 10.17188/1207221
title: Materials Data on Fe2CoO4 by Materials Project

description: CoFe2O4 is Spinel-like structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.14 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom.
DOI: 10.17188/1207222
title: Materials Data on In5AgS8 by Materials Project

description: AgIn5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ag–S bond lengths are 2.52 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All In–S bond lengths are 2.56 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.72 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.
DOI: 10.17188/1207223
title: Materials Data on MgCu4Sn by Materials Project

description: MgCu4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent Sn atoms. All Mg–Cu bond lengths are 2.93 Å. All Mg–Sn bond lengths are 3.06 Å. Cu is bonded to three equivalent Mg, six equivalent Cu, and three equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuMg3Cu6Sn3 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.51 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.93 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Cu atoms.
DOI: 10.17188/1207224
title: Materials Data on Ti(CoO2)2 by Materials Project

description: Co2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.97 Å) and two longer (2.02 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.17 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Co2+ atoms.
DOI: 10.17188/1207225
title: Materials Data on MgSiN2 by Materials Project

description: MgSiN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.14 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMg2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.