cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289402
title: Materials Data on NaTi2O3 by Materials Project

description: NaTi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.39 Å. Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent TiO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (2.10 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289403
title: Materials Data on K4TiO4 by Materials Project

description: K4TiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six KO4 tetrahedra, and edges with three KO4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.70 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six KO4 tetrahedra, and edges with three KO4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.80 Å) K–O bond lengths. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen KO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.87 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.
DOI: 10.17188/1289404
title: Materials Data on Zr3N4 by Materials Project

description: Zr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN4 tetrahedra and edges with six equivalent ZrN6 octahedra. All Zr–N bond lengths are 2.23 Å. In the second Zr4+ site, Zr4+ is bonded to four equivalent N3- atoms to form corner-sharing ZrN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–N bond lengths are 2.12 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Zr4+ atoms.
DOI: 10.17188/1289405
title: Materials Data on He by Materials Project

description: He is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. The structure is zero-dimensional and consists of one helium molecule. He is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1289406
title: Materials Data on BaYb2O4 by Materials Project

description: BaYb2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent O2- atoms to form BaO4 tetrahedra that share corners with twelve equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. All Ba–O bond lengths are 2.52 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent BaO4 tetrahedra and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.33 Å. O2- is bonded to one Ba2+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBaYb3 tetrahedra.
DOI: 10.17188/1289407
title: Materials Data on ScTlO2 by Materials Project

description: ScTlO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.16 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.88 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Sc3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1289408
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with five equivalent SrI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 39–68°. There are a spread of Ba–I bond distances ranging from 3.30–3.79 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with five equivalent BaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–68°. There are a spread of Sr–I bond distances ranging from 3.16–3.58 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form distorted corner-sharing IBa2Sr2 tetrahedra. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Sr2+ atom.
DOI: 10.17188/1289409
title: Materials Data on BaEuO2 by Materials Project

description: BaEuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent EuO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ba–O bond lengths are 2.79 Å. Eu2+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Eu–O bond lengths are 2.56 Å. O2- is bonded to three equivalent Ba2+ and three equivalent Eu2+ atoms to form a mixture of corner and edge-sharing OBa3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289410
title: Materials Data on Na4CuO3 by Materials Project

description: Na4CuO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the third Na1+ site, Na1+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (2.02 Å) Na–O bond length. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 1.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.83–2.45 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.52–2.31 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 1.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.28–1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.70 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and one Cu2+ atom.
DOI: 10.17188/1289411
title: Materials Data on ZrSiRu by Materials Project

description: ZrRuSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr2+ is bonded to five Si4- atoms to form distorted ZrSi5 square pyramids that share corners with ten equivalent ZrSi5 square pyramids, corners with six equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent RuSi4 tetrahedra. There are four shorter (2.75 Å) and one longer (2.79 Å) Zr–Si bond lengths. Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with six equivalent ZrSi5 square pyramids, corners with ten equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent RuSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.59 Å) Ru–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Zr2+ and three equivalent Ru2+ atoms.
DOI: 10.17188/1289412
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1289413
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.10 Å) and two longer (2.18 Å) Zr–O bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1289414
title: Materials Data on Ce2TiO5 by Materials Project

description: Ce2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.68 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Ce3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OCe2Ti2 trigonal pyramids.
DOI: 10.17188/1289416
title: Materials Data on Li2FeS2 by Materials Project

description: Li2FeS2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with six equivalent FeS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent FeS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are three shorter (2.35 Å) and one longer (2.54 Å) Li–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent FeS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Fe–S bond lengths are 2.59 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1289417
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.42–3.96 Å. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.51 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1289418
title: Materials Data on HoBO3 by Materials Project

description: HoBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ho–O bond lengths are 2.29 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one B3+ atom.
DOI: 10.17188/1289419
title: Materials Data on CaTm2O4 by Materials Project

description: CaTm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–2.77 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tm–O bond distances ranging from 2.16–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tm–O bond distances ranging from 2.19–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OCa2Tm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tm3+ atoms.
DOI: 10.17188/1289420
title: Materials Data on SrSm2O4 by Materials Project

description: SrSm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.94 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Sm–O bond distances ranging from 2.32–2.41 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Sm–O bond distances ranging from 2.27–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Sm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSr2Sm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms.
DOI: 10.17188/1289421
title: Materials Data on Tb3NbO7 by Materials Project

description: Tb3NbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Tb–O bond distances ranging from 2.23–2.46 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OTb3Nb tetrahedra.
DOI: 10.17188/1289422
title: Materials Data on H2 by Materials Project

description: H2 crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one H2 ribbon oriented in the (0, 1, 0) direction. H is bonded in a linear geometry to two equivalent H atoms. Both H–H bond lengths are 0.98 Å.
DOI: 10.17188/1289423
title: Materials Data on BaYb2O4 by Materials Project

description: BaYb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.87 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Yb–O bond distances ranging from 2.28–2.38 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Yb–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Yb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Yb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Yb3+ atoms.
DOI: 10.17188/1289424
title: Materials Data on CaTm2O4 by Materials Project

description: CaTm2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.97 Å. Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Tm–O bond distances ranging from 2.18–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and four equivalent Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Tm3+ atoms to form OCa2Tm2 tetrahedra that share corners with two equivalent OCa2Tm2 tetrahedra, corners with ten equivalent OCa2Tm3 trigonal bipyramids, and edges with two equivalent OCa2Tm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tm3+ atoms to form distorted OCa2Tm3 trigonal bipyramids that share corners with five equivalent OCa2Tm2 tetrahedra, corners with two equivalent OCa2Tm3 trigonal bipyramids, an edgeedge with one OCa2Tm2 tetrahedra, and edges with five equivalent OCa2Tm3 trigonal bipyramids.
DOI: 10.17188/1289425
title: Materials Data on Hf3N4 by Materials Project

description: Hf3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.59 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form edge-sharing HfN6 octahedra. All Hf–N bond lengths are 2.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share corners with three equivalent NHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with nine equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent NHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.