cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733497
title: Materials Data on Fe9B4Rh3 by Materials Project

description: Fe9Rh3B4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.09–2.41 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.10–2.39 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.34 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.35 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.13–2.61 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.13–2.61 Å. In the second Rh site, Rh is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.61 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.59 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to seven Fe and two equivalent Rh atoms. In the second B site, B is bonded in a 9-coordinate geometry to eight Fe and one Rh atom. In the third B site, B is bonded in a 9-coordinate geometry to six Fe and three Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Fe and three Rh atoms.
DOI: 10.17188/1733498
title: Materials Data on AmS2 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: 10.17188/1733500
title: Materials Data on Ca2Se4O11 by Materials Project

description: Ca2Se4O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. There are four inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. In the third Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.85 Å) Se–O bond length. In the fourth Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.86 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Se+4.50+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Se+4.50+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Se+4.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Se+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Se+4.50+ atom.
DOI: 10.17188/1733501
title: Materials Data on RbEu3 by Materials Project

description: RbEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (4.22 Å) and six longer (4.87 Å) Rb–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Eu atoms. All Eu–Eu bond lengths are 4.22 Å. In the second Eu site, Eu is bonded in a distorted body-centered cubic geometry to six equivalent Rb and eight equivalent Eu atoms.
DOI: 10.17188/1733502
title: Materials Data on SrAcCd2 by Materials Project

description: SrAcCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sr–Cd bond lengths are 3.53 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ac–Cd bond lengths are 3.53 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ac atoms.
DOI: 10.17188/1733503
title: Materials Data on HgNO4 by Materials Project

description: HgONO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitric acid molecules and two HgO ribbons oriented in the (0, 1, 0) direction. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Hg–O bond lengths. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.
DOI: 10.17188/1733504
title: Materials Data on YAlAu by Materials Project

description: YAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six equivalent Au and six equivalent Al atoms. There are a spread of Y–Au bond distances ranging from 3.05–3.51 Å. There are a spread of Y–Al bond distances ranging from 3.14–3.36 Å. Au is bonded in a 9-coordinate geometry to six equivalent Y and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.64–2.78 Å. Al is bonded in a 4-coordinate geometry to six equivalent Y and four equivalent Au atoms.
DOI: 10.17188/1733505
title: Materials Data on Sm(Ga3Co)3 by Materials Project

description: Sm(CoGa3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.07–3.57 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to one Co and seven Ga atoms. The Co–Co bond length is 2.74 Å. There are a spread of Co–Ga bond distances ranging from 2.33–2.63 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to two equivalent Co and seven Ga atoms. Both Co–Co bond lengths are 2.68 Å. There are a spread of Co–Ga bond distances ranging from 2.32–2.57 Å. In the third Co site, Co is bonded in a 11-coordinate geometry to three Co and eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.54–2.98 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Sm, three Co, and two Ga atoms. There are one shorter (2.49 Å) and one longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Sm, two equivalent Co, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to three Co and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Sm, two Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.92 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Co, and six Ga atoms. There are one shorter (2.61 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Sm, three Co, and six Ga atoms. There are one shorter (2.65 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and four equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sm, two equivalent Co, and four equivalent Ga atoms. In the ninth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 3-coordinate geometry to five Co atoms.
DOI: 10.17188/1733506
title: Materials Data on Na8SbO3 by Materials Project

description: Na8SbO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to one Sb2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaSbO3 tetrahedra. The Na–Sb bond length is 2.88 Å. All Na–O bond lengths are 2.60 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
DOI: 10.17188/1733507
title: Materials Data on Rb6In2Co2Si9O26 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: 10.17188/1733509
title: Materials Data on Cs2TiI6 by Materials Project

description: Cs2TiI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent TiI6 octahedra. All Cs–I bond lengths are 4.20 Å. Ti4+ is bonded to six equivalent I1- atoms to form TiI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Ti–I bond lengths are 2.78 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ti4+ atom.
DOI: 10.17188/1733510
title: Materials Data on Li2VO2F by Materials Project

description: Li2VO2F is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO2F4 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. Both Li–O bond lengths are 2.18 Å. There are two shorter (2.02 Å) and two longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO2F4 octahedra, edges with five equivalent VO6 octahedra, and edges with seven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are two shorter (2.04 Å) and two longer (2.35 Å) Li–O bond lengths. Both Li–F bond lengths are 2.02 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO2F4 octahedra, edges with six LiO2F4 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi4V2 octahedra, edges with five equivalent FLi6 octahedra, and edges with seven OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four equivalent V3+ atoms to form OLi2V4 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi4V2 octahedra, an edgeedge with one FLi6 octahedra, and edges with eleven OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi4V2 octahedra, edges with six OLi4V2 octahedra, and edges with six equivalent FLi6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.
DOI: 10.17188/1733512
title: Materials Data on Ce2Ni12P5 by Materials Project

description: Ce2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to twelve Ni and four P atoms. There are a spread of Ce–Ni bond distances ranging from 2.93–3.21 Å. There are two shorter (2.95 Å) and two longer (2.99 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Ce–P bond distances ranging from 3.04–3.11 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ce and two P atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Ce and three P atoms. There are one shorter (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. In the fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.41 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.18–2.42 Å. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Ce and three equivalent P atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Ce and three P atoms. There are one shorter (2.18 Å) and two longer (2.31 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to one Ce and three P atoms. There are one shorter (2.25 Å) and two longer (2.29 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ce and two P atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to one Ce and three P atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce and three P atoms. There are one shorter (2.17 Å) and two longer (2.33 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Ce and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms.
DOI: 10.17188/1733513
title: Materials Data on Li4Re6S11 by Materials Project

description: Li4Re6S11 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.16 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.97 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.48 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.48 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Re3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Re3+ atoms.
DOI: 10.17188/1733514
title: Materials Data on Li3Mn2Ni5O12 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: 10.17188/1733516
title: Materials Data on Cd5Mo2(P2O7)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: 10.17188/1733518
title: Materials Data on BaIn(Cu3O4)2 by Materials Project

description: BaIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four barium molecules and one In(Cu3O4)2 framework. In the In(Cu3O4)2 framework, Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Cu+1.83+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.
DOI: 10.17188/1733519
title: Materials Data on Pr23Cd4Rh7 by Materials Project

description: Pr23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Pr–Rh bond lengths are 2.90 Å. There are one shorter (3.67 Å) and one longer (3.70 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.96 Å) and one longer (3.05 Å) Pr–Rh bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.87 Å) and one longer (2.91 Å) Pr–Rh bond lengths. Both Pr–Cd bond lengths are 3.65 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Pr–Rh bond lengths. There are two shorter (3.56 Å) and one longer (3.59 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Pr–Rh bond lengths are 3.65 Å. The Pr–Cd bond length is 3.40 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Pr–Rh bond lengths are 2.94 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.89 Å) and two longer (3.63 Å) Pr–Rh bond lengths. The Pr–Cd bond length is 3.41 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.50 Å) and one longer (3.62 Å) Pr–Rh bond lengths. Both Pr–Cd bond lengths are 3.43 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Pr–Rh bond lengths are 2.92 Å. All Pr–Cd bond lengths are 3.57 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form distorted face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å.