cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288623
title: Materials Data on SrLa2O4 by Materials Project

description: SrLa2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.18 Å. La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of La–O bond distances ranging from 2.37–2.54 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 Sr2+ and four equivalent La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent La3+ atoms to form OSr2La2 tetrahedra that share corners with two equivalent OSr2La2 tetrahedra, corners with ten equivalent OSr2La3 trigonal bipyramids, and edges with two equivalent OSr2La3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent La3+ atoms to form distorted OSr2La3 trigonal bipyramids that share corners with five equivalent OSr2La2 tetrahedra, corners with two equivalent OSr2La3 trigonal bipyramids, an edgeedge with one OSr2La2 tetrahedra, and edges with five equivalent OSr2La3 trigonal bipyramids.
DOI: 10.17188/1288625
title: Materials Data on TaIn3O7 by Materials Project

description: TaIn3O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent InO7 pentagonal bipyramids, and edges with four equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one InO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of In–O bond distances ranging from 2.17–2.63 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.29 Å) and two longer (2.38 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra.
DOI: 10.17188/1288626
title: Materials Data on Sr2HfO4 by Materials Project

description: Sr2HfO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.98 Å. Hf4+ is bonded to six O2- atoms to form edge-sharing HfO6 octahedra. There are two shorter (2.07 Å) and four longer (2.17 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1288627
title: Materials Data on KSnO2 by Materials Project

description: KSnO2 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.29 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.88 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.89 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.31 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.29 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.29 Å. In the fourth Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two K1+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OK2Sn3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Sn3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Sn3+ atoms. In the fourth O2- site, O2- is bonded to three K1+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OK3Sn2 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded to two K1+ and three Sn3+ atoms to form distorted OK2Sn3 square pyramids that share corners with five OK3Sn2 square pyramids and edges with two OK2Sn3 square pyramids. In the seventh O2- site, O2- is bonded to three K1+ and two Sn3+ atoms to form distorted OK3Sn2 square pyramids that share corners with five OK2Sn3 square pyramids and edges with three OK3Sn2 square pyramids. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Sn3+ atoms.
DOI: 10.17188/1288628
title: Materials Data on Cs2Ba2O3 by Materials Project

description: Cs2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.31 Å. Ba2+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing BaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cs1+ and four equivalent Ba2+ atoms to form OCs2Ba4 octahedra that share corners with four equivalent OCs2Ba4 octahedra, corners with eight equivalent OCs2Ba2 trigonal pyramids, and edges with two equivalent OCs2Ba2 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the second O2- site, O2- is bonded to two equivalent Cs1+ and two equivalent Ba2+ atoms to form distorted OCs2Ba2 trigonal pyramids that share corners with four equivalent OCs2Ba4 octahedra, corners with four equivalent OCs2Ba2 trigonal pyramids, and an edgeedge with one OCs2Ba4 octahedra. The corner-sharing octahedra tilt angles range from 47–80°.
DOI: 10.17188/1288691
title: Materials Data on LiTi4O8 by Materials Project

description: LiTi4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.19–2.23 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 1.99 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All Ti–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms.
DOI: 10.17188/1288692
title: Materials Data on LiAgF2 by Materials Project

description: LiAgF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Li–F bond lengths. Ag1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ag–F bond lengths are 2.16 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom.
DOI: 10.17188/1288693
title: Materials Data on Y2HfO5 by Materials Project

description: Y2HfO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.86 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.50 Å. Hf4+ is bonded to five O2- atoms to form distorted corner-sharing HfO5 trigonal bipyramids. There are a spread of Hf–O bond distances ranging from 1.98–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Y3+ and one Hf4+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Hf4+ atom to form distorted OY3Hf tetrahedra that share corners with three OY3Hf tetrahedra and edges with two equivalent OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY3Hf tetrahedra and edges with three OY4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Hf4+ atom.
DOI: 10.17188/1288694
title: Materials Data on SrLa2O4 by Materials Project

description: SrLa2O4 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 2.68–3.04 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of La–O bond distances ranging from 2.37–2.50 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of La–O bond distances ranging from 2.32–2.57 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 La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OSr2La3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing OSr2La3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OSr2La3 trigonal bipyramids.
DOI: 10.17188/1288695
title: Materials Data on SbO2F by Materials Project

description: SbO2F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing SbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There is two shorter (1.94 Å) and two longer (1.95 Å) Sb–O bond length. There are one shorter (2.11 Å) and one longer (2.16 Å) Sb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1288696
title: Materials Data on LiAg2F4 by Materials Project

description: LiAg2F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent AgF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.26–2.85 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one AgF5 trigonal bipyramid. There are a spread of Ag–F bond distances ranging from 2.18–2.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms.
DOI: 10.17188/1288697
title: Materials Data on La3ScO6 by Materials Project

description: La3ScO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with two ScO6 octahedra, corners with four equivalent LaO6 pentagonal pyramids, edges with two ScO6 octahedra, and edges with four equivalent LaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of La–O bond distances ranging from 2.38–2.51 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent LaO6 pentagonal pyramids and edges with six equivalent LaO6 pentagonal pyramids. All Sc–O bond lengths are 2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent LaO6 pentagonal pyramids and edges with six equivalent LaO6 pentagonal pyramids. All Sc–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OLa3Sc trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent La3+ and one Sc3+ atom.
DOI: 10.17188/1288698
title: Materials Data on Ba(NaSi2)2 by Materials Project

description: Na2BaSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.12–3.26 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 2.91–3.21 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.28–3.46 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.70 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, four Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to two equivalent Na, two equivalent Ba, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Na, one Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Ba, and three Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms.
DOI: 10.17188/1288699
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 seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with four equivalent SrI5 trigonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.54–3.75 Å. Sr2+ is bonded to five I1- atoms to form SrI5 trigonal bipyramids that share edges with four equivalent BaI7 pentagonal bipyramids and an edgeedge with one SrI5 trigonal bipyramid. There are a spread of Sr–I bond distances ranging from 3.19–3.30 Å. There are four 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 3-coordinate geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom.
DOI: 10.17188/1288700
title: Materials Data on Tm2TiO5 by Materials Project

description: Tm2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TmO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent TmO7 hexagonal pyramids, edges with two equivalent TmO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.25–2.35 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share corners with two equivalent TmO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent TmO7 hexagonal pyramids, edges with three equivalent TmO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.30–2.34 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TmO7 hexagonal pyramid, corners with three equivalent TmO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TmO7 hexagonal pyramids, and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with nine OTm4 tetrahedra and edges with five OTm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with six OTm4 tetrahedra and edges with five OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with nine OTm4 tetrahedra and edges with four OTm3Ti tetrahedra.
DOI: 10.17188/1288701
title: Materials Data on RbNO2 by Materials Project

description: RbNO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.36 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one N3+ atom.
DOI: 10.17188/1288702
title: Materials Data on Sr2HfO4 by Materials Project

description: Sr2HfO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.07 Å) and two longer (2.12 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OSr5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms.