cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691128
title: Materials Data on Sm3Si3Ni by Materials Project

description: Sm3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sm–Si bond distances ranging from 3.01–3.20 Å. In the second Sm3+ site, Sm3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing SmSi5 trigonal bipyramids. There are four shorter (3.02 Å) and one longer (3.16 Å) Sm–Si bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sm–Si bond distances ranging from 3.10–3.30 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.25 Å) and two longer (2.34 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sm3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sm3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sm3+, one Ni3+, and two equivalent Si4- atoms.
DOI: 10.17188/1691129
title: Materials Data on Rb5FeO4 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: 10.17188/1691130
title: Materials Data on Ho3Ru2 by Materials Project

description: Ho3Ru2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Ho–Ru bond distances ranging from 2.90–3.12 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to six equivalent Ho and two equivalent Ru atoms. Both Ru–Ru bond lengths are 2.36 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine equivalent Ho atoms.
DOI: 10.17188/1691131
title: Materials Data on Li2Mn3O6 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: 10.17188/1691132
title: Materials Data on YScRu2 by Materials Project

description: YScRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScRu2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Ru atoms. Both Y–Ru bond lengths are 2.37 Å. Sc is bonded in a linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.23 Å. Ru is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1691133
title: Materials Data on CdGe3 by Materials Project

description: CdGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Ge atoms to form a mixture of face and corner-sharing CdGe12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.10 Å) Cd–Ge bond lengths. Ge is bonded in a distorted see-saw-like geometry to four equivalent Cd atoms.
DOI: 10.17188/1691134
title: Materials Data on Ce3Ge13Os4 by Materials Project

description: Ce3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Ce–Os bond lengths are 3.22 Å. There are eight shorter (3.18 Å) and four longer (3.26 Å) Ce–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Ge atoms. All Os–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ce, two equivalent Os, and two Ge atoms. There are one shorter (2.67 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1691135
title: Materials Data on Eu2TlHg by Materials Project

description: Eu2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Eu–Hg bond lengths are 3.42 Å. All Eu–Tl bond lengths are 3.42 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1691136
title: Materials Data on NaAl3(PO7)2 by Materials Project

description: NaAl3(PO7)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.85–1.90 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Al atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms.
DOI: 10.17188/1691138
title: Materials Data on Fe2B(PO4)3 by Materials Project

description: Fe2BP3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom.
DOI: 10.17188/1691139
title: Materials Data on Th4UTe5 by Materials Project

description: UTh4Te5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to eight equivalent Te atoms. All U–Te bond lengths are 3.31 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight Te atoms. There are four shorter (3.32 Å) and four longer (3.33 Å) Th–Te bond lengths. In the second Th site, Th is bonded in a body-centered cubic geometry to eight Te atoms. All Th–Te bond lengths are 3.32 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Th atoms. In the second Te site, Te is bonded in a body-centered cubic geometry to eight Th atoms. In the third Te site, Te is bonded in a body-centered cubic geometry to eight equivalent Th atoms.
DOI: 10.17188/1691140
title: Materials Data on Sr3VN3 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: 10.17188/1691141
title: Materials Data on MgAl2(PO5)2 by Materials Project

description: MgAl2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Al–O bond distances ranging from 1.82–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mg, one Al, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Mg, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Mg and two equivalent Al atoms.
DOI: 10.17188/1691142
title: Materials Data on Ca(AgO2)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: 10.17188/1691144
title: Materials Data on Gd3Ge13Ru4 by Materials Project

description: Gd3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Gd–Ru bond lengths are 3.21 Å. There are eight shorter (3.17 Å) and four longer (3.23 Å) Gd–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Gd, two equivalent Ru, and two Ge atoms. There are one shorter (2.69 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1691145
title: Materials Data on BeH12(N2Cl)2 by Materials Project

description: Be(NH3)4Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four Be(NH3)4 clusters. In each Be(NH3)4 cluster, Be2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Be–N bond distances ranging from 1.73–1.75 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1691146
title: Materials Data on Ca(BO4)3 by Materials Project

description: Ca(BO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ca(BO4)3 clusters. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.61 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1691147
title: Materials Data on Gd2MgS4 by Materials Project

description: MgGd2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four GdS6 octahedra, edges with four GdS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–S bond distances ranging from 2.54–2.64 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three equivalent GdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six GdS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Gd–S bond distances ranging from 2.72–2.84 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three equivalent GdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four GdS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Gd–S bond distances ranging from 2.66–2.88 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SGd2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Gd3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Gd3+ atoms to form SGd3Mg2 square pyramids that share corners with two equivalent SGd2Mg3 square pyramids and edges with five SGd3Mg2 square pyramids.
DOI: 10.17188/1691148
title: Materials Data on Mg4RuN4 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: 10.17188/1691149
title: Materials Data on Ca2Al2O5 by Materials Project

description: Ca2Al2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.54 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Al–O bond distances ranging from 1.89–2.08 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two equivalent OCa4Al2 octahedra, corners with four equivalent OCa2Al2 tetrahedra, edges with two equivalent OCa4Al2 octahedra, and faces with four equivalent OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two equivalent OCa4Al2 octahedra, corners with four equivalent OCa2Al2 tetrahedra, edges with two equivalent OCa4Al2 octahedra, and faces with four equivalent OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with eight OCa4Al2 octahedra and an edgeedge with one OCa2Al2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–80°.
DOI: 10.17188/1691150
title: Materials Data on MgTi4(PO4)6 by Materials Project

description: MgTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.18 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.09 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.