cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695269
title: Materials Data on Al13Fe4 by Materials Project

description: Al13Fe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.47–2.86 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.72 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.44–2.78 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.42–2.72 Å. In the fifth Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.36–2.61 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.90 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Fe and one Al atom. The Al–Al bond length is 2.64 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Fe and four Al atoms. There are two shorter (2.98 Å) and two longer (3.05 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Fe and two Al atoms. There are one shorter (2.75 Å) and one longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to four Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are two shorter (2.53 Å) and two longer (2.75 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a distorted linear geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.86 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.86 Å. In the ninth Al site, Al is bonded in a distorted linear geometry to two equivalent Fe atoms. In the tenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. All Al–Al bond lengths are 2.67 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are two shorter (2.63 Å) and two longer (2.67 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are one shorter (2.67 Å) and two longer (2.82 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. The Al–Al bond length is 2.83 Å. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and three Al atoms. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to three Fe and four Al atoms.
DOI: 10.17188/1695270
title: Materials Data on FeS4(NCl)4 by Materials Project

description: FeCl4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four tetrachloroiron molecules.
DOI: 10.17632/24pps775s8.1
title: LINF_080010600

description: cyclopropane-fatty-acyl-phospholipid synthase; Leishmania infantum
DOI: 10.17188/1695272
title: Materials Data on Al2O3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17632/b93n52fpdf.1
title: LINF_080010200

description: ribose-phosphate pyrophosphokinase; Leishmania infantum
DOI: 10.17188/1695273
title: Materials Data on Li2VSiO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695274
title: Materials Data on Pr2Co14B by Materials Project

description: Pr2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Pr–Co bond distances ranging from 2.98–3.26 Å. Both Pr–B bond lengths are 3.13 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Pr–Co bond distances ranging from 2.98–3.32 Å. The Pr–B bond length is 2.85 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.59 Å. In the second Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with twelve CoPr4Co8 cuboctahedra and faces with four equivalent CoPr3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.71 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.03 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Pr and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.72 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Pr, seven Co, and one B atom. The Co–Co bond length is 2.51 Å. The Co–B bond length is 2.06 Å. In the sixth Co site, Co is bonded to three Pr and nine Co atoms to form distorted CoPr3Co9 cuboctahedra that share corners with eight CoPr4Co8 cuboctahedra, an edgeedge with one CoPr3Co9 cuboctahedra, and faces with four CoPr4Co8 cuboctahedra. The Co–Co bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to three Pr and six Co atoms.
DOI: 10.17632/3nf3vmdspb.1
title: LINF_080009800

description: small ubiquitin protein; Leishmania infantum
DOI: 10.17188/1695277
title: Materials Data on Sm6Ni20P13 by Materials Project

description: Sm6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.93–2.98 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.88–2.97 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.38 Å. In the second Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.28 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.64 Å. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.27 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.36 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms.
DOI: 10.17188/1695278
title: Materials Data on NaFe(TeO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695279
title: Materials Data on U3Cu by Materials Project

description: U3Cu is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to four equivalent U and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing UU4Cu4 tetrahedra. All U–U bond lengths are 2.87 Å. All U–Cu bond lengths are 2.87 Å. In the second U site, U is bonded in a 12-coordinate geometry to eight equivalent U and six equivalent Cu atoms. There are four shorter (3.29 Å) and two longer (3.36 Å) U–Cu bond lengths. Cu is bonded in a distorted body-centered cubic geometry to fourteen U atoms.
DOI: 10.17188/1695280
title: Materials Data on NaClO5 by Materials Project

description: NaO5Cl crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaO5Cl ribbon oriented in the (1, 0, 0) direction. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. There are five inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one O atom to form a mixture of distorted edge and corner-sharing ONa3O trigonal pyramids. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. Cl is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17632/4xrcpgntgv.1
title: LINF_080009700

description: hypothetical protein - conserved; Leishmania infantum
DOI: 10.17188/1695281
title: Materials Data on VAs2H4O9 by Materials Project

description: VAs2H4O9 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.45 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. The O–H bond length is 0.98 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one As5+ atom.
DOI: 10.17188/1695282
title: Materials Data on La16Mn15O48 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695283
title: Materials Data on PrThCN by Materials Project

description: ThPrCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ThC3N3 octahedra that share corners with six equivalent PrC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent PrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Th–C bond lengths are 2.60 Å. All Th–N bond lengths are 2.58 Å. Pr3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form PrC3N3 octahedra that share corners with six equivalent ThC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent PrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Pr–C bond lengths are 2.71 Å. All Pr–N bond lengths are 2.72 Å. C4- is bonded to three equivalent Th4+ and three equivalent Pr3+ atoms to form CPr3Th3 octahedra that share corners with six equivalent NPr3Th3 octahedra, edges with six equivalent CPr3Th3 octahedra, and edges with six equivalent NPr3Th3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. N3- is bonded to three equivalent Th4+ and three equivalent Pr3+ atoms to form NPr3Th3 octahedra that share corners with six equivalent CPr3Th3 octahedra, edges with six equivalent CPr3Th3 octahedra, and edges with six equivalent NPr3Th3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17632/r286xxc7hz.2
title: Customer review informativeness dataset

description: This dataset contains 3000 sentences from Amazon product reviews related to Digital cameras and Accessories, written in the period May 1996 - July 2014. The original dataset used to extract these reviews is the "Amazon review data": http://jmcauley.ucsd.edu/data/amazon/ All sentences are labeled by human annotators, based on their level of informativeness. The inter-annotator agreement is calculated by Krippendorff's alpha, where α=0.75.
DOI: 10.17188/1695285
title: Materials Data on Cs3Y2(H2N)9 by Materials Project

description: Cs3Y2(NH2)9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to two equivalent N3- and ten H1+ atoms. Both Cs–N bond lengths are 3.34 Å. There are a spread of Cs–H bond distances ranging from 3.16–3.45 Å. Y3+ is bonded to six N3- atoms to form face-sharing YN6 octahedra. There are three shorter (2.34 Å) and three longer (2.48 Å) Y–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Y3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Cs1+, one Y3+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.
DOI: 10.17632/29zftn3zb5.1
title: Data for: Engineering polysialic acid on Schwann cells using polysialyltransferase gene transfer or purified enzyme exposure for spinal cord injury transplantation

description: Figure 1: PSA Western blots
DOI: 10.34740/kaggle/dsv/1900145
title: CryoNuSeg
DOI: 10.17188/1695286
title: Materials Data on La2Si3Rh by Materials Project

description: La2RhSi3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to twelve equivalent Si atoms to form LaSi12 cuboctahedra that share edges with twelve equivalent LaSi8Rh4 cuboctahedra and faces with eight LaSi12 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.24 Å) La–Si bond lengths. In the second La site, La is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing LaSi8Rh4 cuboctahedra. All La–Rh bond lengths are 3.24 Å. There are four shorter (3.23 Å) and four longer (3.25 Å) La–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Si atoms. All Rh–Si bond lengths are 2.42 Å. Si is bonded in a 1-coordinate geometry to six La, one Rh, and two equivalent Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths.
DOI: 10.17188/1695287
title: Materials Data on K2AsAuCl6 by Materials Project

description: K2AuAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All K–Cl bond lengths are 3.67 Å. Au1- is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.67 Å. As5+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.52 Å. Cl1- is bonded to four equivalent K1+, one Au1-, and one As5+ atom to form a mixture of distorted face, edge, and corner-sharing ClK4AsAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1695288
title: Materials Data on LiCoPO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695289
title: Materials Data on CuPbSO6 by Materials Project

description: CuPbSO6 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one CuPbSO6 ribbon oriented in the (0, 1, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.85 Å) Cu–O bond length. Pb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Pb–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Pb4+ atom.
DOI: 10.17188/1695290
title: Materials Data on K2LaAuCl6 by Materials Project

description: K2LaAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LaCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.89 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.76 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one La3+, and one Au1+ atom.
DOI: 10.17188/1695291
title: Materials Data on YbCuPbSe3 by Materials Project

description: YbCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Yb–Se bond distances ranging from 2.91–2.93 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent YbSe6 octahedra. There are three shorter (2.45 Å) and one longer (2.47 Å) Cu–Se bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.04–3.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Yb3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, one Cu1+, and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Yb3+, one Cu1+, and three equivalent Pb2+ atoms.
DOI: 10.17188/1695293
title: Materials Data on TbHfO4 by Materials Project

description: TbHfO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.40 Å. Hf4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.02–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb4+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb4+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1695294
title: Materials Data on KN by Materials Project

description: NK1 is Halite, Rock Salt structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to six equivalent N1- atoms to form a mixture of edge and corner-sharing KN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of K–N bond distances ranging from 2.87–2.92 Å. N1- is bonded to six equivalent K1+ atoms to form a mixture of edge and corner-sharing NK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.