cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291530
title: Materials Data on Li3CuF6 by Materials Project

description: Li3CuF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.46 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Li–F bond distances ranging from 1.96–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.44 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Cu–F bond distances ranging from 1.91–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom.
DOI: 10.17188/1291531
title: Materials Data on Li2BiP3O10 by Materials Project

description: Li2BiP3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Bi–O bond distances ranging from 2.30–2.58 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1291535
title: Materials Data on Zn2Hg2H2Se2O11 by Materials Project

description: Hg2Zn2H2Se2O11 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.76 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Hg–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with three equivalent SeO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–O bond distances ranging from 2.07–2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom.
DOI: 10.17188/1291536
title: Materials Data on Li2Ti(BO3)2 by Materials Project

description: Li2Ti(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.64 Å. Ti4+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.06 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Ti4+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one B3+ atom.
DOI: 10.17188/1291537
title: Materials Data on K3TbSi3(HO5)2 by Materials Project

description: K3TbSi3(HO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both K–H bond lengths are 2.96 Å. There are a spread of K–O bond distances ranging from 2.66–3.28 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 3.04 Å. There are a spread of K–O bond distances ranging from 2.76–3.36 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.36 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–54°. There is two shorter (1.61 Å) and two longer (1.68 Å) Si–O bond length. H1+ is bonded in a distorted single-bond geometry to two K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Tb3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Tb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Tb3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tb3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms.
DOI: 10.17188/1291540
title: Materials Data on AgGeO3 by Materials Project

description: AgGeO3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.53 Å. Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.86 Å) and four longer (1.98 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ag2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OAg2Ge2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1291542
title: Materials Data on Sc16O15 by Materials Project

description: Sc16O15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with three equivalent ScO6 octahedra, corners with six equivalent ScO5 square pyramids, edges with six ScO6 octahedra, and edges with two equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.23–2.25 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with nine equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.24 Å) and three longer (2.25 Å) Sc–O bond lengths. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two equivalent ScO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.25 Å) Sc–O bond lengths. In the fourth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six ScO6 octahedra, edges with nine equivalent ScO6 octahedra, and edges with three equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.24 Å) and three longer (2.25 Å) Sc–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six equivalent Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1291543
title: Materials Data on AsH3C(SF2)3 by Materials Project

description: CH3S3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six methanetrithiol molecules and six AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1291544
title: Materials Data on PH5NO3F by Materials Project

description: NH4PHO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and two PHO3F clusters. In each PHO3F cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. The P–F bond length is 1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1291545
title: Materials Data on Na2BiO3 by Materials Project

description: Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the second O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the third O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°.
DOI: 10.17188/1291547
title: Materials Data on Bi3O2F5 by Materials Project

description: Bi3O2F5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.31 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Bi–O bond length is 2.17 Å. There are a spread of Bi–F bond distances ranging from 2.26–2.80 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.
DOI: 10.17188/1291549
title: Materials Data on Sr by Materials Project

description: Sr is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Sr atoms to form a mixture of corner, edge, and face-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.26 Å.
DOI: 10.17188/1291550
title: Materials Data on Th(FeSi)2 by Materials Project

description: Th(FeSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.15 Å. Fe2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.66 Å.
DOI: 10.17188/1291551
title: Materials Data on Li3Cu2F7 by Materials Project

description: Li3Cu2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.38 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Li–F bond distances ranging from 1.92–2.15 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four equivalent LiF5 square pyramids and an edgeedge with one CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.93–2.56 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.88–2.61 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two equivalent Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms.
DOI: 10.17188/1291552
title: Materials Data on Hf3N2O3 by Materials Project

description: Hf3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two equivalent N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN2O4 octahedra and edges with six equivalent HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. Both Hf–N bond lengths are 2.14 Å. There are two shorter (2.11 Å) and two longer (2.12 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.12 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.32 Å. N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms.