cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655164
title: Materials Data on LiSmGe2 by Materials Project

description: LiSmGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.54–2.74 Å. Sm is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.06–3.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Sm, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Sm, and two equivalent Ge atoms.
DOI: 10.17188/1655165
title: Materials Data on NdNb2CuClO7 by Materials Project

description: NdNb2CuO7Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing NdO12 cuboctahedra. There are eight shorter (2.66 Å) and four longer (2.76 Å) Nd–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.83 Å. All Cu–Cl bond lengths are 2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing ONd4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1655167
title: Materials Data on SrHg2Pb by Materials Project

description: SrHg2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrHg2Pb ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Hg atoms. Both Sr–Hg bond lengths are 3.28 Å. Hg is bonded in a linear geometry to one Sr and one Pb atom. The Hg–Pb bond length is 2.95 Å. Pb is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1655168
title: Materials Data on YbSeI by Materials Project

description: YbISe crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two selenium molecules and two YbI clusters. In each YbI cluster, Yb3+ is bonded in a single-bond geometry to one I1- atom. The Yb–I bond length is 2.80 Å. I1- is bonded in a single-bond geometry to one Yb3+ atom.
DOI: 10.17188/1655169
title: Materials Data on Na3TiO6 by Materials Project

description: NaNa2TiO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two sodium molecules; four water molecules; and one Na2TiO4 sheet oriented in the (0, 0, 1) direction. In the Na2TiO4 sheet, Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.16 Å. Ti is bonded in a square co-planar geometry to four equivalent O atoms. All Ti–O bond lengths are 1.84 Å. O is bonded in a linear geometry to one Na and one Ti atom.
DOI: 10.17188/1655170
title: Materials Data on Li4Mn2V5O12 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: 10.17188/1655171
title: Materials Data on Li2TiCrO4 by Materials Project

description: Li2TiCrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.09 Å) and two longer (2.32 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (1.95 Å) and four longer (2.09 Å) Ti–O bond lengths. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.06 Å) and four longer (2.10 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cr2+ atoms to form OLi3TiCr2 octahedra that share corners with six OLi3TiCr2 octahedra and edges with twelve OLi3Ti2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.10 Å) and one longer (2.32 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cr2+ atom to form OLi3Ti2Cr octahedra that share corners with six equivalent OLi3Ti2Cr octahedra and edges with twelve OLi3TiCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cr2+ atoms to form OLi3TiCr2 octahedra that share corners with six OLi3TiCr2 octahedra and edges with twelve OLi3Ti2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cr2+ atom to form OLi3Ti2Cr octahedra that share corners with six OLi3Ti2Cr octahedra and edges with twelve OLi3TiCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Li bond length is 2.21 Å. The O–Cr bond length is 2.06 Å.
DOI: 10.17188/1655172
title: Materials Data on V2CrO6 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: 10.17188/1655173
title: Materials Data on LiVCrP2(HO5)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: 10.17188/1655174
title: Materials Data on MnTc2As by Materials Project

description: Tc2MnAs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc+0.50+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing TcAs4 tetrahedra. All Tc–As bond lengths are 2.60 Å. Mn2+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. All Mn–As bond lengths are 3.00 Å. As3- is bonded in a distorted body-centered cubic geometry to eight equivalent Tc+0.50+ and six equivalent Mn2+ atoms.
DOI: 10.17188/1655175
title: Materials Data on ZrUAl6 by Materials Project

description: UZrAl6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Al atoms to form UAl12 cuboctahedra that share corners with four equivalent UAl12 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with twenty-four AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with four equivalent UAl12 cuboctahedra, and faces with twelve AlU4Al8 cuboctahedra. There are four shorter (2.95 Å) and eight longer (2.96 Å) U–Al bond lengths. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent UAl12 cuboctahedra, edges with twenty-four AlU4Al8 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.95 Å) Zr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U and eight equivalent Al atoms to form AlU4Al8 cuboctahedra that share corners with twelve AlU4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2U2Al8 cuboctahedra, faces with four equivalent UAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlU4Al8 cuboctahedra, edges with eight equivalent UAl12 cuboctahedra, edges with sixteen equivalent AlZr2U2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.94 Å. In the third Al site, Al is bonded to two equivalent U, two equivalent Zr, and eight Al atoms to form AlZr2U2Al8 cuboctahedra that share corners with twelve equivalent AlZr2U2Al8 cuboctahedra, edges with four equivalent UAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlU4Al8 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.95 Å.
DOI: 10.17188/1655176
title: Materials Data on PrP3O14 by Materials Project

description: PrP3O10(O2)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one PrP3O10 framework. In the PrP3O10 framework, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.49 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom.
DOI: 10.17188/1655177
title: Materials Data on Ho5Si3C by Materials Project

description: Ho5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing HoSi6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Ho–Si bond lengths are 3.01 Å. In the second Ho3+ site, Ho3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C3- atoms. There are a spread of Ho–Si bond distances ranging from 2.98–3.52 Å. Both Ho–C bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to nine Ho3+ atoms. C3- is bonded to six equivalent Ho3+ atoms to form face-sharing CHo6 octahedra.
DOI: 10.17188/1655178
title: Materials Data on V4OF11 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: 10.17188/1655179
title: Materials Data on NaFeF3 by Materials Project

description: NaFeF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.61 Å. Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.07 Å) and four longer (2.13 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FNa2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1655180
title: Materials Data on Na3DyCl6 by Materials Project

description: (Na)2NaDyCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaDyCl6 framework. In the NaDyCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.62 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Dy3+ atom.
DOI: 10.17188/1655181
title: Materials Data on LiPWO4F 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: 10.17188/1655182
title: Materials Data on Nd2(Fe7B2)3 by Materials Project

description: Nd2(Fe7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded to sixteen Fe atoms to form distorted NdFe16 tetrahedra that share edges with six equivalent NdFe16 tetrahedra and faces with four equivalent FeFe12 cuboctahedra. There are four shorter (2.62 Å) and twelve longer (3.00 Å) Nd–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two equivalent Nd, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.60 Å. Both Fe–B bond lengths are 2.15 Å. In the second Fe site, Fe is bonded to one Nd and three equivalent B atoms to form a mixture of distorted edge and corner-sharing FeNdB3 tetrahedra. All Fe–B bond lengths are 2.13 Å. In the third Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share faces with eight equivalent NdFe16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1655183
title: Materials Data on CrSb2H12(C2O)4 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: 10.17188/1655184
title: Materials Data on Mg4ZrN4 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: 10.17188/1655185
title: Materials Data on LiMnF3 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: 10.17188/1655186
title: Materials Data on Nb2TcOs by Materials Project

description: Nb2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All Nb–Tc bond lengths are 2.77 Å. All Nb–Os bond lengths are 2.77 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent Nb+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent Nb+2.50+ atoms.
DOI: 10.17188/1655187
title: Materials Data on Eu3(InP2)2 by Materials Project

description: Eu3In2P4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with seven EuP6 octahedra, corners with six equivalent InP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent InP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are a spread of Eu–P bond distances ranging from 2.99–3.50 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with ten equivalent EuP6 octahedra, corners with four equivalent InP4 tetrahedra, edges with two equivalent EuP6 octahedra, edges with four equivalent InP4 tetrahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are four shorter (2.94 Å) and two longer (3.13 Å) Eu–P bond lengths. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with eight EuP6 octahedra, corners with two equivalent InP4 tetrahedra, edges with five EuP6 octahedra, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–68°. There are a spread of In–P bond distances ranging from 2.59–2.66 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded to four Eu2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PEu4In2 pentagonal pyramids.
DOI: 10.17188/1655188
title: Materials Data on Pr(Al10Cr)2 by Materials Project

description: PrCr2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.14 Å) and twelve longer (3.25 Å) Pr–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlPrAl10Cr cuboctahedra, and faces with six equivalent AlPrAl10Cr cuboctahedra. There are six shorter (2.57 Å) and six longer (2.77 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Pr and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the third Al site, Al is bonded to one Pr, one Cr, and ten Al atoms to form distorted AlPrAl10Cr cuboctahedra that share corners with fifteen equivalent AlPrAl10Cr cuboctahedra, edges with two equivalent AlPrAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlPrAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å.
DOI: 10.17188/1655189
title: Materials Data on NpSb2 by Materials Project

description: NpSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Np6+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Np–Sb bond distances ranging from 3.13–3.34 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to five equivalent Np6+ and one Sb3- atom. The Sb–Sb bond length is 2.95 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Np6+ and four equivalent Sb3- atoms. There are two shorter (3.07 Å) and two longer (3.09 Å) Sb–Sb bond lengths.
DOI: 10.17188/1655190
title: Materials Data on RbCOF3 by Materials Project

description: RbCOF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to three equivalent O2- and seven F1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.01 Å. There are a spread of Rb–F bond distances ranging from 2.95–3.27 Å. C4+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The C–O bond length is 1.23 Å. There are a spread of C–F bond distances ranging from 1.43–1.47 Å. O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom.