cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727960
title: Materials Data on HoAg(WO4)2 by Materials Project

description: HoAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.56 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1727961
title: Materials Data on UTeSe by Materials Project

description: USeTe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two USeTe sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a body-centered cubic geometry to four equivalent Te2- and four equivalent Se2- atoms. There are two shorter (3.18 Å) and two longer (3.20 Å) U–Te bond lengths. All U–Se bond lengths are 2.95 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms.
DOI: 10.17188/1727962
title: Materials Data on SrPr12Al12Si18(N2O)18 by Materials Project

description: SrPr12Al12Si18(N2O)18 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent N atoms. All Sr–N bond lengths are 2.90 Å. Pr is bonded in a 5-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.45–2.93 Å. There are two shorter (2.48 Å) and one longer (2.58 Å) Pr–O bond lengths. Al is bonded in a rectangular see-saw-like geometry to three N and one O atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Al–N bond length. The Al–O bond length is 2.19 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.75 Å) and one longer (1.85 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the second Si site, Si is bonded in a rectangular see-saw-like geometry to four N atoms. There is two shorter (1.75 Å) and two longer (1.78 Å) Si–N bond length. There are three inequivalent N sites. In the first N site, N is bonded to one Pr, one Al, and two equivalent Si atoms to form distorted NPrAlSi2 tetrahedra that share corners with two equivalent NPrAlSi2 tetrahedra and corners with two equivalent OPr4 tetrahedra. In the second N site, N is bonded in a 3-coordinate geometry to one Sr, two equivalent Al, and one Si atom. In the third N site, N is bonded in a 5-coordinate geometry to three equivalent Pr and two Si atoms. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Pr atoms to form OPr4 tetrahedra that share corners with four equivalent NPrAlSi2 tetrahedra and corners with four equivalent OPr4 tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to one Pr, one Al, and one Si atom.
DOI: 10.17188/1727963
title: Materials Data on K5Hf3OF17 by Materials Project

description: K5Hf3OF17 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to one O and eight F atoms. The K–O bond length is 3.13 Å. There are a spread of K–F bond distances ranging from 2.61–3.20 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.62–3.01 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of K–F bond distances ranging from 2.71–2.83 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to seven F atoms to form a mixture of edge and corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.00–2.18 Å. In the second Hf site, Hf is bonded to seven F atoms to form distorted corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.01–2.18 Å. O is bonded in a 2-coordinate geometry to two equivalent K atoms. There are ten inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Hf atoms. In the third F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom. In the fourth F site, F is bonded in a 1-coordinate geometry to four equivalent K and one Hf atom. In the fifth F site, F is bonded to three K and one Hf atom to form distorted corner-sharing FK3Hf tetrahedra. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to two K and one Hf atom. In the seventh F site, F is bonded in a linear geometry to two Hf atoms. In the eighth F site, F is bonded in a 4-coordinate geometry to three K and one Hf atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Hf atom. In the tenth F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom.
DOI: 10.17188/1727964
title: Materials Data on B24N4O by Materials Project

description: (B)10NB3B7N2B4NO crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of forty boron molecules, four triborylamine molecules, four B4NO clusters, and four B7N2 clusters. In each B4NO cluster, there are four inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a bent 120 degrees geometry to one N+2.50- and one O2- atom. The B–N bond length is 1.48 Å. The B–O bond length is 1.41 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.50 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.48 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.49 Å. N+2.50- is bonded in a trigonal planar geometry to three B+0.50+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to two B+0.50+ atoms. In each B7N2 cluster, there are seven inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.55 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a water-like geometry to two N+2.50- atoms. There is one shorter (1.54 Å) and one longer (1.57 Å) B–N bond length. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.53 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.63 Å. In the seventh B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.65 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to four B+0.50+ atoms to form corner-sharing NB4 tetrahedra. In the second N+2.50- site, N+2.50- is bonded to four B+0.50+ atoms to form distorted corner-sharing NB4 tetrahedra.
DOI: 10.17188/1727967
title: Materials Data on LiFe2F5 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: 10.17188/1727968
title: Materials Data on Ce2InAg by Materials Project

description: Ce2AgIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Ce–Ag bond lengths are 3.24 Å. All Ce–In bond lengths are 3.32 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1727969
title: Materials Data on AmTe3 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: 10.17188/1727970
title: Materials Data on Li4Mn3(OF3)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: 10.17188/1727971
title: Materials Data on MoPt3 by Materials Project

description: Pt3Mo1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo6+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. All Mo–Pt bond lengths are 2.74 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three equivalent Mo6+ and nine Pt2- atoms to form a mixture of face, edge, and corner-sharing PtMo3Pt9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.89 Å) Pt–Pt bond lengths. In the second Pt2- site, Pt2- is bonded to twelve Pt2- atoms to form PtPt12 cuboctahedra that share corners with six equivalent PtPt12 cuboctahedra, edges with eighteen PtMo3Pt9 cuboctahedra, and faces with eighteen PtMo3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.80 Å. In the third Pt2- site, Pt2- is bonded to three equivalent Mo6+ and nine Pt2- atoms to form a mixture of face, edge, and corner-sharing PtMo3Pt9 cuboctahedra. All Pt–Mo bond lengths are 2.74 Å. There are six shorter (2.80 Å) and three longer (2.89 Å) Pt–Pt bond lengths. In the fourth Pt2- site, Pt2- is bonded to sixteen Pt2- atoms to form a mixture of face, edge, and corner-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–5.60 Å.
DOI: 10.17188/1727972
title: Materials Data on Ba3Nb3N5 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: 10.17188/1727973
title: Materials Data on Y14Ag51 by Materials Project

description: Ag51Y14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.11–3.42 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.09–3.37 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.11–3.63 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 2.99–3.42 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.13–3.33 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Y and eight Ag atoms. There are two shorter (2.81 Å) and six longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Y and eight Ag atoms. There are two shorter (2.81 Å) and six longer (2.93 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.13 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.11 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Y and seven Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–3.07 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Y and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–3.09 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Y and eight Ag atoms. There are one shorter (2.92 Å) and two longer (2.93 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded to four Y and eight Ag atoms to form a mixture of edge and face-sharing AgY4Ag8 cuboctahedra. There are one shorter (2.76 Å) and one longer (2.78 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Y and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Y and eight Ag atoms to form a mixture of edge and face-sharing AgY4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Y and six Ag atoms. Both Ag–Ag bond lengths are 2.84 Å.
DOI: 10.17188/1727974
title: Materials Data on YGa3Ru by Materials Project

description: YRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Y–Ru bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and two longer (3.23 Å) Y–Ga bond lengths. Ru is bonded to four equivalent Y and eight equivalent Ga atoms to form distorted RuY4Ga8 cuboctahedra that share corners with four equivalent RuY4Ga8 cuboctahedra, edges with four equivalent GaY6 octahedra, and faces with eight equivalent RuY4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Y atoms to form GaY6 octahedra that share corners with six equivalent GaY6 octahedra and edges with twelve equivalent RuY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Y, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.70 Å.
DOI: 10.17188/1727975
title: Materials Data on Ba3(TaN2)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: 10.17188/1727976
title: Materials Data on Tb2Fe17N3 by Materials Project

description: Tb2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.10 Å) and three longer (3.32 Å) Tb–Fe bond lengths. All Tb–N bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with four equivalent FeTb2Fe10 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, faces with four equivalent FeTb2Fe10 cuboctahedra, and faces with four equivalent NTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–Fe bond length is 2.65 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 octahedra that share corners with two equivalent FeTb2Fe10 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, and faces with four equivalent FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1727978
title: Materials Data on CoP2O7 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: 10.17188/1727979
title: Materials Data on MgCO6 by Materials Project

description: MgCO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgCO6 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.77 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.50 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two O atoms. The O–O bond length is 1.52 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Mg and one C atom. In the sixth O site, O is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1727980
title: Materials Data on SrRe3S4O11 by Materials Project

description: SrRe3S4O9O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one SrRe3S4O9 framework. In the SrRe3S4O9 framework, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.95 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.40 Å. The Re–O bond length is 1.72 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.40 Å. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.40 Å. The Re–O bond length is 1.70 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the third S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.26 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.32 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.39 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom.
DOI: 10.17188/1727981
title: Materials Data on Gd3Ge13Ir4 by Materials Project

description: Gd3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Gd–Ir bond lengths are 3.21 Å. There are eight shorter (3.15 Å) and four longer (3.26 Å) Gd–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Gd, two equivalent Ir, and two Ge atoms. There are one shorter (2.65 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1727982
title: Materials Data on TiNbC2 by Materials Project

description: TiNbC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–C bond lengths are 2.19 Å. Nb4+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.23 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Nb4+ atoms to form a mixture of edge and corner-sharing CTi3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.