cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741158
title: Materials Data on K2RbSmV2O8 by Materials Project

description: RbK2SmV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent SmO6 octahedra. There are six shorter (3.20 Å) and six longer (3.54 Å) Rb–O bond lengths. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.67 Å) and six longer (3.06 Å) K–O bond lengths. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sm–O bond lengths are 2.32 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SmO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.69 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent K1+, one Sm3+, and one V5+ atom.
DOI: 10.17188/1741159
title: Materials Data on K2AlTlF6 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: 10.17188/1741160
title: Materials Data on ReGeAs by Materials Project

description: ReGeAs is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Re is bonded in a 8-coordinate geometry to five equivalent Ge and three equivalent As atoms. There are a spread of Re–Ge bond distances ranging from 2.67–2.76 Å. There are two shorter (2.51 Å) and one longer (2.57 Å) Re–As bond lengths. Ge is bonded in a 7-coordinate geometry to five equivalent Re and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.83 Å. As is bonded in a 4-coordinate geometry to three equivalent Re and one As atom. The As–As bond length is 2.40 Å.
DOI: 10.17188/1741161
title: Materials Data on Yb3Ga8Rh3 by Materials Project

description: Yb3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Rh and twelve Ga atoms. All Yb–Rh bond lengths are 3.48 Å. There are four shorter (3.22 Å) and eight longer (3.28 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. All Yb–Rh bond lengths are 3.06 Å. There are four shorter (3.03 Å) and four longer (3.21 Å) Yb–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.55 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Yb and six Ga atoms. There are two shorter (2.54 Å) and four longer (2.62 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Yb, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Rh, and three equivalent Ga atoms.
DOI: 10.5281/zenodo.4498801
title: saveitch/LemonCreek2017 1.0.0

description: Metadata for 2017 UTEP Node Deployment on Lemon Creek Glacier, Alaska
DOI: 10.17188/1741162
title: Materials Data on Tb4CdPd by Materials Project

description: Tb4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Tb–Pd bond lengths are 2.89 Å. All Tb–Cd bond lengths are 3.40 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Tb–Pd bond lengths are 2.88 Å. Both Tb–Cd bond lengths are 3.54 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Tb–Pd bond lengths are 3.57 Å. Both Tb–Cd bond lengths are 3.29 Å. Pd is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1741163
title: Materials Data on K2TlAuF6 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.4498800
title: saveitch/LemonCreek2017 1.0.0

description: Metadata for 2017 UTEP Node Deployment on Lemon Creek Glacier, Alaska
DOI: 10.17188/1741164
title: Materials Data on MnZn2SiO6 by Materials Project

description: MnZn2SiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and corners with seven ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom.
DOI: 10.17188/1741165
title: Materials Data on Li7Fe3(WO8)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: 10.17188/1741166
title: Materials Data on CuC3N2O5 by Materials Project

description: NNCuCO(CO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two NNCuCO clusters. In each NNCuCO cluster, Cu2+ is bonded in a distorted single-bond geometry to one O2- atom. The Cu–O bond length is 2.02 Å. C4+ is bonded in a 1-coordinate geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.23 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N2- site, N2- is bonded in a 1-coordinate geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1741167
title: Materials Data on ErB2Os by Materials Project

description: ErOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Er–B bond distances ranging from 2.59–2.92 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.24–2.27 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Er3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.78 Å) and one longer (1.91 Å) B–B bond length.
DOI: 10.17188/1741169
title: Materials Data on RbNbWO6 by Materials Project

description: RbNbWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Rb–O bond distances ranging from 3.28–3.35 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–72°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one W6+ atom.
DOI: 10.17188/1741170
title: Materials Data on Co2Pd by Materials Project

description: PdCo2 is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co is bonded to nine equivalent Co and three equivalent Pd atoms to form CoCo9Pd3 cuboctahedra that share corners with three equivalent PdCo6Pd6 cuboctahedra, corners with nine equivalent CoCo9Pd3 cuboctahedra, edges with nine equivalent PdCo6Pd6 cuboctahedra, edges with fifteen equivalent CoCo9Pd3 cuboctahedra, faces with six equivalent PdCo6Pd6 cuboctahedra, and faces with twelve equivalent CoCo9Pd3 cuboctahedra. There are three shorter (2.43 Å) and six longer (2.64 Å) Co–Co bond lengths. All Co–Pd bond lengths are 2.68 Å. Pd is bonded to six equivalent Co and six equivalent Pd atoms to form PdCo6Pd6 cuboctahedra that share corners with six equivalent CoCo9Pd3 cuboctahedra, corners with six equivalent PdCo6Pd6 cuboctahedra, edges with six equivalent PdCo6Pd6 cuboctahedra, edges with eighteen equivalent CoCo9Pd3 cuboctahedra, faces with six equivalent PdCo6Pd6 cuboctahedra, and faces with twelve equivalent CoCo9Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.64 Å.
DOI: 10.17188/1741171
title: Materials Data on LiFe5(OF2)4 by Materials Project

description: LiFe5(OF2)4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are two shorter (2.00 Å) and four longer (2.03 Å) Li–F bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Both Fe–O bond lengths are 1.93 Å. There are two shorter (2.00 Å) and two longer (2.09 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 2.01 Å. Both Fe–F bond lengths are 2.11 Å. In the third Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeO2F4 octahedra, and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. Both Fe–O bond lengths are 1.93 Å. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1741172
title: Materials Data on CsRb2GaCl6 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: 10.17188/1741175
title: Materials Data on SnC3(I4N3)2 by Materials Project

description: SnC3(N3I4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn4+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Sn–I bond distances ranging from 2.79–3.58 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and five I1- atoms. There are a spread of N–I bond distances ranging from 3.22–3.92 Å. In the second N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 3.50 Å. In the third N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.46–3.87 Å. In the fourth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.65–3.80 Å. In the fifth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and five I1- atoms. There are a spread of N–I bond distances ranging from 3.17–3.97 Å. In the sixth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.36–3.88 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four N+1.33- and one I1- atom. The I–I bond length is 2.69 Å. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two N+1.33- and one I1- atom. The I–I bond length is 2.68 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four N+1.33- and one I1- atom. The I–I bond length is 2.71 Å. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to four N+1.33- and one I1- atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Sn4+ and one N+1.33- atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Sn4+, three N+1.33-, and one I1- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Sn4+, three N+1.33-, and one I1- atom.
DOI: 10.17188/1741178
title: Materials Data on HfZrW4 by Materials Project

description: HfZrW4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent W atoms. All Hf–Zr bond lengths are 3.31 Å. All Hf–W bond lengths are 3.17 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms. All Zr–W bond lengths are 3.17 Å. W is bonded to three equivalent Hf, three equivalent Zr, and six equivalent W atoms to form a mixture of corner, edge, and face-sharing WHf3Zr3W6 cuboctahedra. All W–W bond lengths are 2.71 Å.
DOI: 10.17188/1741179
title: Materials Data on V4ZnO9 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: 10.17188/1741180
title: Materials Data on CeTaTiO6 by Materials Project

description: CeTiTaO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.56 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of Ta–O bond distances ranging from 1.90–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Ta5+ atom.
DOI: 10.17188/1741181
title: Materials Data on Si3C10NO7 by Materials Project

description: (C)6Si3C4NO7 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four benzene molecules and one Si3C4NO7 sheet oriented in the (0, 0, 1) direction. In the Si3C4NO7 sheet, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are four inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one C+0.50+ and one O2- atom. The C–C bond length is 1.22 Å. The C–O bond length is 1.29 Å. In the third C+0.50+ site, C+0.50+ is bonded in a distorted single-bond geometry to one C+0.50+ atom. In the fourth C+0.50+ site, C+0.50+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.24 Å. The C–O bond length is 1.37 Å. N3- is bonded in a bent 150 degrees geometry to two C+0.50+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one C+0.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one C+0.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1741182
title: Materials Data on Li(CrS2)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: 10.17188/1741183
title: Materials Data on V9O22 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: 10.17188/1741184
title: Materials Data on Rb2Mn2(SO4)3 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