cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208216
title: Materials Data on Ta6Si7Ni16 by Materials Project

description: Ta6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.69 Å) and four longer (2.75 Å) Ta–Ni bond lengths. All Ta–Si bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ta, six Ni, and three equivalent Si atoms. There are three shorter (2.56 Å) and three longer (2.63 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Ta, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.62 Å. There are one shorter (2.27 Å) and three longer (2.49 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Si site, Si is bonded to four equivalent Ta and eight Ni atoms to form a mixture of corner and face-sharing SiTa4Ni8 cuboctahedra.
DOI: 10.17188/1208217
title: Materials Data on La3AlN by Materials Project

description: La3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All La–Al bond lengths are 3.61 Å. Both La–N bond lengths are 2.55 Å. Al is bonded to twelve equivalent La atoms to form AlLa12 cuboctahedra that share corners with twelve equivalent AlLa12 cuboctahedra, faces with six equivalent AlLa12 cuboctahedra, and faces with eight equivalent NLa6 octahedra. N is bonded to six equivalent La atoms to form NLa6 octahedra that share corners with six equivalent NLa6 octahedra and faces with eight equivalent AlLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208218
title: Materials Data on ErInPd by Materials Project

description: ErPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.14 Å) Er–Pd bond lengths. There are two shorter (3.19 Å) and four longer (3.34 Å) Er–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Pd–In bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms. All Pd–In bond lengths are 2.89 Å. In is bonded in a 10-coordinate geometry to six equivalent Er and four Pd atoms.
DOI: 10.17188/1208219
title: Materials Data on ZrB by Materials Project

description: ZrB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent B3- atoms to form a mixture of edge and corner-sharing ZrB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–B bond lengths are 2.46 Å. B3- is bonded to six equivalent Zr3+ atoms to form a mixture of edge and corner-sharing BZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208220
title: Materials Data on DyNiSb by Materials Project

description: DyNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Dy–Ni bond lengths are 2.75 Å. All Dy–Sb bond lengths are 3.17 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.75 Å. Sb is bonded in a distorted q6 geometry to six equivalent Dy and four equivalent Ni atoms.
DOI: 10.17188/1208222
title: Materials Data on Ho2Ga8Co by Materials Project

description: Ho2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with twelve GaHo4Ga8 cuboctahedra, faces with five equivalent HoGa12 cuboctahedra, and faces with eight GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.98–3.02 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with twelve GaHo4Ga8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are one shorter (2.59 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra, edges with four equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with nine GaHo4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 2.97 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. Both Ga–Ho bond lengths are 2.98 Å. All Ga–Ga bond lengths are 2.99 Å.
DOI: 10.17188/1208223
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.44 Å) and three longer (2.55 Å) Na–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.91 Å) and three longer (2.16 Å) Nb–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1208224
title: Materials Data on Ag3SbS3 by Materials Project

description: Ag3SbS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. There are two shorter (2.45 Å) and one longer (2.81 Å) Ag–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.50 Å. S2- is bonded to three equivalent Ag1+ and one Sb3+ atom to form distorted corner-sharing SAg3Sb trigonal pyramids.
DOI: 10.17188/1208225
title: Materials Data on KPrO2 by Materials Project

description: KPrO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.88 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Pr–O bond lengths are 2.45 Å. O2- is bonded to three equivalent K1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OK3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208226
title: Materials Data on CoAs3 by Materials Project

description: CoAs3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Co1+ is bonded to six equivalent As+0.33- atoms to form corner-sharing CoAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Co–As bond lengths are 2.35 Å. As+0.33- is bonded in a distorted bent 120 degrees geometry to two equivalent Co1+ and two equivalent As+0.33- atoms. There are one shorter (2.51 Å) and one longer (2.63 Å) As–As bond lengths.
DOI: 10.17188/1208227
title: Materials Data on Y(CuGe)2 by Materials Project

description: YCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Y–Cu bond lengths are 3.29 Å. All Y–Ge bond lengths are 3.12 Å. Cu is bonded to four equivalent Y and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuY4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.47 Å.
DOI: 10.17188/1208228
title: Materials Data on Tb(CuGe)2 by Materials Project

description: TbCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Tb–Cu bond lengths are 3.29 Å. All Tb–Ge bond lengths are 3.12 Å. Cu is bonded to four equivalent Tb and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing CuTb4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.47 Å.
DOI: 10.18157/qogoecdjan21
title: QoG OECD Dataset 2021
DOI: 10.17188/1208229
title: Materials Data on ZnGeP2 by Materials Project

description: ZnGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Zn–P bond lengths are 2.38 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 ZnP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing PZn2Ge2 tetrahedra.
DOI: 10.17188/1208230
title: Materials Data on SrRuO3 by Materials Project

description: SrRuO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208231
title: Materials Data on Li8SnO6 by Materials Project

description: Li8SnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.43 Å) Li–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Sn–O bond lengths are 2.13 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Sn4+ atom.
DOI: 10.17188/1208233
title: Materials Data on Cd2SiO4 by Materials Project

description: Cd2SiO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with four equivalent CdO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, edges with four equivalent CdO6 pentagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.48 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent CdO6 pentagonal pyramids and edges with two equivalent CdO6 pentagonal pyramids. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Si4+ atom.
DOI: 10.17188/1208234
title: Materials Data on NaNO3 by Materials Project

description: NaNO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Na–O bond lengths are 2.45 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one N5+ atom.
DOI: 10.17188/1208235
title: Materials Data on Na2SiO3 by Materials Project

description: Na2SiO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra, corners with five equivalent NaO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with eight equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Si4+ atom.
DOI: 10.17188/1208236
title: Materials Data on NaCO2 by Materials Project

description: NaCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C3+ atom.
DOI: 10.17188/1208237
title: Materials Data on PrGaO3 by Materials Project

description: PrGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.77 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OPr2Ga2 tetrahedra.
DOI: 10.17188/1208239
title: Materials Data on Ce(SiNi)2 by Materials Project

description: CeNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.10 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1208240
title: Materials Data on TaSnS2 by Materials Project

description: SnTaS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to six equivalent S atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. Sn is bonded in a linear geometry to two equivalent S atoms. Both Sn–S bond lengths are 2.85 Å. S is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta and one Sn atom.
DOI: 10.17188/1208241
title: Materials Data on Ho(CuGe)2 by Materials Project

description: HoCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Ho–Cu bond lengths are 3.28 Å. All Ho–Ge bond lengths are 3.11 Å. Cu is bonded to four equivalent Ho and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing CuHo4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1208242
title: Materials Data on NaGa4 by Materials Project

description: NaGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to sixteen Ga atoms to form distorted NaGa16 hexagonal bipyramids that share edges with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with twelve equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are eight shorter (3.27 Å) and eight longer (3.55 Å) Na–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Na and eight Ga atoms to form distorted GaNa4Ga8 cuboctahedra that share corners with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with two equivalent GaNa4Ga8 cuboctahedra, edges with eight equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are four shorter (2.66 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Na and five Ga atoms. The Ga–Ga bond length is 2.50 Å.
DOI: 10.17188/1208243
title: Materials Data on NaCuO2 by Materials Project

description: NaCuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form edge-sharing NaO6 octahedra. There are four shorter (2.40 Å) and two longer (2.41 Å) Na–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1208244
title: Materials Data on Ba2CoS3 by Materials Project

description: Ba2CoS3 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 to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with six BaS7 pentagonal bipyramids, a cornercorner with one CoS4 tetrahedra, edges with ten BaS7 pentagonal bipyramids, and edges with four equivalent CoS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.17–3.23 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, corners with three equivalent CoS4 tetrahedra, edges with eight BaS7 pentagonal bipyramids, edges with three equivalent CoS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.20–3.31 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with four BaS7 pentagonal bipyramids, corners with two equivalent CoS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded to five Ba2+ and one Co2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Co octahedra. The corner-sharing octahedra tilt angles range from 26–58°. In the third S2- site, S2- is bonded to five Ba2+ and one Co2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Co octahedra. The corner-sharing octahedra tilt angles range from 26–58°.
DOI: 10.17188/1208245
title: Materials Data on La2TeO2 by Materials Project

description: La2O2Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All La–Te bond lengths are 3.60 Å. All La–O bond lengths are 2.39 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent La3+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1208246
title: Materials Data on SrSiN2 by Materials Project

description: SrSiN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.61–3.10 Å. Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Si4+ atoms.