cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281279
title: Materials Data on Tl2FeC5N6O by Materials Project

description: FeTl2C5N6O crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There are a spread of Fe–C bond distances ranging from 1.92–1.95 Å. The Fe–N bond length is 1.67 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Tl–N bond distances ranging from 2.71–3.18 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.81–3.01 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+3.20+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+3.20+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+3.20+ atom. O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1281281
title: Materials Data on Ba8Re2(WO8)3 (SG:166) 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: 10.17188/1281282
title: Materials Data on CsK5Ru2O9 by Materials Project

description: CsK5Ru2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.41 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.19 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 2.73–2.92 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent RuO4 tetrahedra and corners with four equivalent RuO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.66–2.98 Å. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. There are a spread of Ru–O bond distances ranging from 1.83–1.96 Å. In the second Ru6+ site, Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There is one shorter (1.79 Å) and three longer (1.82 Å) Ru–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three K1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two K1+, and one Ru6+ atom. In the fifth O2- site, O2- is bonded to five K1+ and one Ru6+ atom to form distorted OK5Ru octahedra that share corners with two equivalent OCsK4Ru octahedra, edges with two equivalent OK5Ru octahedra, and a faceface with one OCsK4Ru octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth O2- site, O2- is bonded to one Cs1+, four K1+, and one Ru6+ atom to form a mixture of distorted corner and face-sharing OCsK4Ru octahedra. The corner-sharing octahedral tilt angles are 46°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Ru6+ atom.
DOI: 10.17188/1281283
title: Materials Data on Co3B7BrO13 (SG:29) 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: 10.17188/1281286
title: Materials Data on RbVPO5 (SG:19) 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: 10.17188/1281287
title: Materials Data on LuNi2B2C by Materials Project

description: LuNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Lu–C bond lengths are 2.45 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CLu4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Lu3+ and two equivalent B3- atoms to form distorted CLu4B2 octahedra that share corners with four equivalent CLu4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CLu4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281288
title: Materials Data on Ni(XeF8)2 by Materials Project

description: XeF5XeNiF11 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight XeF5 clusters and four XeNiF11 clusters. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.00 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In each XeNiF11 cluster, Xe is bonded in a 5-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 1.97–2.59 Å. Ni is bonded in an octahedral geometry to six F atoms. There are a spread of Ni–F bond distances ranging from 1.80–1.82 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Ni atom. In the fourth F site, F is bonded in a single-bond geometry to one Ni atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe and one Ni atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe and one Ni atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Xe and one Ni atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1281289
title: Materials Data on K2La2Ti3O10 by Materials Project

description: K2La2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.93 Å) and four longer (1.96 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1281290
title: Materials Data on CdCO3 by Materials Project

description: CdCO3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Cd–O bond lengths are 2.28 Å. C4+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All C–O bond lengths are 2.23 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, two equivalent C4+, and four equivalent O2- atoms. All O–O bond lengths are 2.23 Å.
DOI: 10.17188/1281291
title: Materials Data on CuH9C4NO6 by Materials Project

description: CuH4(CO2)2C2NH3O2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four 1,3-dioxetan-2-amine molecules; eight hydrogen molecules; and two CuH4(CO2)2 sheets oriented in the (0, 0, 1) direction. In each CuH4(CO2)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.56 Å) Cu–O bond lengths. C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.36 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one C1+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one C1+ atom.
DOI: 10.17188/1281292
title: Materials Data on CaAlH5 (SG:19) 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: 10.17188/1281293
title: Materials Data on Na3As by Materials Project

description: Na3As crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Na–As bond lengths are 2.95 Å. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Na–As bond lengths are 2.96 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. There are one shorter (3.00 Å) and two longer (3.20 Å) Na–As bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four equivalent As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.43 Å. As3- is bonded in a 8-coordinate geometry to ten Na1+ atoms.
DOI: 10.17188/1281294
title: Materials Data on Li3BH6 by Materials Project

description: (Li3BH5)2H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule and one Li3BH5 sheet oriented in the (0, 1, 0) direction. In the Li3BH5 sheet, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to one B3- and one H atom. The Li–B bond length is 2.30 Å. The Li–H bond length is 1.89 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Li–H bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–H bond length. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Li–H bond length. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–1.96 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 2-coordinate geometry to one Li1+ and two H atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second H site, H is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H site, H is bonded in a single-bond geometry to one B3- atom. In the fourth H site, H is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the fifth H site, H is bonded in a single-bond geometry to one B3- atom. In the sixth H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.77 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the eighth H site, H is bonded in a single-bond geometry to one B3- atom. In the ninth H site, H is bonded in an L-shaped geometry to one Li1+ and one H atom. In the tenth H site, H is bonded in a 4-coordinate geometry to four Li1+ atoms.
DOI: 10.17188/1281295
title: Materials Data on SrH6(CO3)2 by Materials Project

description: SrH6(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.76 Å. There are a spread of Sr–O bond distances ranging from 2.41–2.88 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two H1+ and two O2- atoms. Both C–H bond lengths are 1.11 Å. There is one shorter (1.36 Å) and one longer (1.51 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ and one H1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one C2+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one C2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one C2+, and one H1+ atom.
DOI: 10.17188/1281296
title: Materials Data on LiAlSiH2O5 by Materials Project

description: LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted OLi2H2 tetrahedra that share corners with two equivalent OLi2H2 tetrahedra and corners with three equivalent OLiAlSiH trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Al3+, one Si4+, and one H1+ atom to form distorted corner-sharing OLiAlSiH trigonal pyramids. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1281297
title: Materials Data on CuH2(CO2)2 by Materials Project

description: Cu(HCOO)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Cu(HCOO)2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 4-coordinate geometry to one C2+ and three O2- atoms. The Cu–C bond length is 1.92 Å. There are a spread of Cu–O bond distances ranging from 1.99–2.11 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to one Cu2+ and two O2- atoms. There is one shorter (1.22 Å) and one longer (1.35 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C2+ atom.
DOI: 10.17188/1281298
title: Materials Data on LiAlSiH2O5 by Materials Project

description: LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.70–1.97 Å. Si4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Al3+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.