cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737147
title: Materials Data on HfZr3 by Materials Project

description: HfZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Zr atoms to form HfZr12 cuboctahedra that share corners with six equivalent HfZr12 cuboctahedra, corners with twelve equivalent ZrHf4Zr8 cuboctahedra, edges with eighteen equivalent ZrHf4Zr8 cuboctahedra, faces with eight equivalent HfZr12 cuboctahedra, and faces with twelve equivalent ZrHf4Zr8 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.23 Å) Hf–Zr bond lengths. Zr is bonded to four equivalent Hf and eight equivalent Zr atoms to form ZrHf4Zr8 cuboctahedra that share corners with four equivalent HfZr12 cuboctahedra, corners with fourteen equivalent ZrHf4Zr8 cuboctahedra, edges with six equivalent HfZr12 cuboctahedra, edges with twelve equivalent ZrHf4Zr8 cuboctahedra, faces with four equivalent HfZr12 cuboctahedra, and faces with sixteen equivalent ZrHf4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.19–3.23 Å.
DOI: 10.17188/1737149
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CeSe2 sheet oriented in the (1, 1, -1) direction. there are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.87 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the third Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the fourth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the fifth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are five shorter (2.88 Å) and one longer (2.91 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.91 Å. In the seventh Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.90 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms.
DOI: 10.17188/1737151
title: Materials Data on Re2MoSe4 by Materials Project

description: MoRe2Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, an edgeedge with one MoSe5 square pyramid, and edges with four ReSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, an edgeedge with one MoSe5 square pyramid, and edges with four ReSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. In the second Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the fourth Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo2+ and two Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo2+ and two Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo2+ and one Re3+ atom. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms.
DOI: 10.17188/1737152
title: Materials Data on MoPb2O5 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: 10.17188/1737153
title: Materials Data on Eu3Rh4Pb13 by Materials Project

description: Eu3Rh4Pb13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Pb atoms. All Eu–Rh bond lengths are 3.62 Å. There are four shorter (3.57 Å) and eight longer (3.61 Å) Eu–Pb bond lengths. Rh is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.79 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to three equivalent Eu, two equivalent Rh, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.51 Å. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Pb atoms.
DOI: 10.17188/1737154
title: Materials Data on Tl2CdIn by Materials Project

description: CdTl2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CdTl2In ribbons oriented in the (1, 0, 0) direction. Cd is bonded in a linear geometry to two equivalent Tl atoms. Both Cd–Tl bond lengths are 3.09 Å. Tl is bonded in a linear geometry to one Cd and one In atom. The Tl–In bond length is 2.95 Å. In is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1737155
title: Materials Data on Ca(GeN)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: 10.17188/1737156
title: Materials Data on Na2InGaF6 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: 10.17188/1737157
title: Materials Data on TbCeO4 by Materials Project

description: TbCeO4 is Fluorite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.42 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.38 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are five shorter (2.35 Å) and three longer (2.36 Å) Ce–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1737158
title: Materials Data on TaInOs2 by Materials Project

description: TaOs2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaOs2In ribbons oriented in the (1, 0, 0) direction. Ta3+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Ta–Os bond lengths are 2.20 Å. Os2- is bonded in a linear geometry to one Ta3+ and one In1+ atom. The Os–In bond length is 2.66 Å. In1+ is bonded in a linear geometry to two equivalent Os2- atoms.
DOI: 10.17188/1737159
title: Materials Data on VCrO3 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: 10.5281/zenodo.4495680
title: PatchFlow v1.0 mobility networks

description: Initial release of the synthetic mobility networks calculated using radiation model based on GPW-GADM admin 1 and admin 2 level regions
DOI: 10.17188/1737160
title: Materials Data on MnF4 by Materials Project

description: MnF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mn–F bond distances ranging from 1.89–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mn–F bond distances ranging from 1.78–1.90 Å. In the third Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.77 Å) and two longer (1.96 Å) Mn–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms.
DOI: 10.5281/zenodo.4495679
title: PatchFlow v1.0 mobility networks

description: Initial release of the synthetic mobility networks calculated using radiation model based on GPW-GADM admin 1 and admin 2 level regions
DOI: 10.17188/1737161
title: Materials Data on SrCaSi4 by Materials Project

description: SrCaSi4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six equivalent Si atoms to form distorted SrSi6 octahedra that share corners with six equivalent SiCa3Si3 octahedra, edges with six equivalent SrSi6 octahedra, and edges with six equivalent SiCa3Si3 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–Si bond lengths are 3.14 Å. Ca is bonded to six equivalent Si atoms to form edge-sharing CaSi6 octahedra. All Ca–Si bond lengths are 3.06 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted SiCa3Si3 octahedra that share corners with three equivalent SrSi6 octahedra, corners with three equivalent SiCa3Si3 octahedra, edges with three equivalent SrSi6 octahedra, and edges with nine equivalent SiCa3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.
DOI: 10.17188/1737163
title: Materials Data on Lu(AlCr)6 by Materials Project

description: Lu(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.28 Å) and eight longer (3.33 Å) Lu–Cr bond lengths. There are a spread of Lu–Al bond distances ranging from 2.91–3.03 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Lu, four Cr, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing CrLu2Al6Cr4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.58–2.66 Å. In the second Cr site, Cr is bonded to two equivalent Lu, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing CrLu2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.65–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Cr, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Lu, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.03 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Cr, and four Al atoms.
DOI: 10.17188/1737164
title: Materials Data on SrYb3 by Materials Project

description: SrYb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Yb atoms to form SrYb12 cuboctahedra that share corners with twelve equivalent SrYb12 cuboctahedra, edges with twenty-four equivalent YbSr4Yb8 cuboctahedra, faces with six equivalent SrYb12 cuboctahedra, and faces with twelve equivalent YbSr4Yb8 cuboctahedra. All Sr–Yb bond lengths are 3.95 Å. Yb is bonded to four equivalent Sr and eight equivalent Yb atoms to form YbSr4Yb8 cuboctahedra that share corners with twelve equivalent YbSr4Yb8 cuboctahedra, edges with eight equivalent SrYb12 cuboctahedra, edges with sixteen equivalent YbSr4Yb8 cuboctahedra, faces with four equivalent SrYb12 cuboctahedra, and faces with fourteen equivalent YbSr4Yb8 cuboctahedra. All Yb–Yb bond lengths are 3.95 Å.
DOI: 10.17188/1737165
title: Materials Data on TaN 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: 10.17188/1737166
title: Materials Data on Cr2N2O7 by Materials Project

description: Cr2N2O7 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Cr2N2O7 clusters. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–2.01 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1737167
title: Materials Data on Cd(ClO2)2 by Materials Project

description: (Cd2O3Cl4)2(O2)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Cd2O3Cl4 ribbons oriented in the (0, 0, 1) direction. In each Cd2O3Cl4 ribbon, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four Cl atoms. All Cd–Cl bond lengths are 2.55 Å. In the second Cd site, Cd is bonded in a distorted square pyramidal geometry to one O and four Cl atoms. The Cd–O bond length is 2.78 Å. There are a spread of Cd–Cl bond distances ranging from 2.55–2.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.
DOI: 10.5281/zenodo.3592260
title: Data for ED2 fire scenarios - old version

description: The repository contains input data and namelist files necessary to run ED2 (Ecosystem Demography) model for alternate fire conditions.
DOI: 10.17188/1737170
title: Materials Data on Mg2HgRh by Materials Project

description: Mg2RhHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2RhHg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Rh and one Hg atom. The Mg–Rh bond length is 2.50 Å. The Mg–Hg bond length is 3.07 Å. Rh is bonded in a linear geometry to two equivalent Mg atoms. Hg is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1737171
title: Materials Data on Cs3YBr6 by Materials Project

description: (Cs)2CsYBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium-133 molecules and one CsYBr6 framework. In the CsYBr6 framework, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent YBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.43 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Br1- is bonded in a linear geometry to one Cs1+ and one Y3+ atom.
DOI: 10.17188/1737172
title: Materials Data on LiFeSi3O8 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: 10.17188/1737173
title: Materials Data on MgTl3 by Materials Project

description: MgTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Tl atoms to form MgTl12 cuboctahedra that share corners with four equivalent MgTl12 cuboctahedra, corners with eight equivalent TlMg4Tl8 cuboctahedra, edges with eight equivalent MgTl12 cuboctahedra, edges with sixteen equivalent TlMg4Tl8 cuboctahedra, faces with four equivalent MgTl12 cuboctahedra, and faces with fourteen TlMg4Tl8 cuboctahedra. There are four shorter (3.37 Å) and eight longer (3.47 Å) Mg–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Mg and eight equivalent Tl atoms to form distorted TlMg4Tl8 cuboctahedra that share corners with four equivalent TlMg4Tl8 cuboctahedra, corners with eight equivalent MgTl12 cuboctahedra, edges with twenty-four TlMg4Tl8 cuboctahedra, faces with six equivalent MgTl12 cuboctahedra, and faces with twelve TlMg4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent Mg and eight Tl atoms to form TlMg4Tl8 cuboctahedra that share corners with twelve equivalent TlMg4Tl8 cuboctahedra, edges with eight equivalent MgTl12 cuboctahedra, edges with sixteen TlMg4Tl8 cuboctahedra, faces with four equivalent MgTl12 cuboctahedra, and faces with fourteen TlMg4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å.
DOI: 10.17188/1737174
title: Materials Data on LiCr2N3 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