cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718190
title: Materials Data on Sr3Be2B5HO13 by Materials Project

description: Sr3Be2B5HO13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.74 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Be2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one B3+ atom.
DOI: 10.17188/1718191
title: Materials Data on CsRbMg6 by Materials Project

description: CsRbMg6 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Cs–Rb bond lengths are 3.77 Å. There are a spread of Cs–Mg bond distances ranging from 3.96–4.27 Å. Rb is bonded in a 8-coordinate geometry to two equivalent Cs and seven Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.91–4.27 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Cs, one Rb, and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Cs and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. Both Mg–Mg bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. There are one shorter (3.03 Å) and one longer (3.11 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1718193
title: Materials Data on K3Tm(PO4)2 by Materials Project

description: K3Tm(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.10 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.04 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Tm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom.
DOI: 10.17188/1718194
title: Materials Data on AlAgO2 by Materials Project

description: AgAlO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.19 Å) and three longer (2.59 Å) Ag–O bond lengths. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form distorted corner-sharing OAl3Ag tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Al3+ atoms.
DOI: 10.17188/1718195
title: Materials Data on Bi14WO24 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: 10.17188/1718196
title: Materials Data on Ag(NO)3 by Materials Project

description: NAgNAg(N2O3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two Ag(N2O3)2 clusters and two NAgN clusters. In each Ag(N2O3)2 cluster, Ag1+ is bonded in a 4-coordinate geometry to two equivalent N+1.67+ and two equivalent O2- atoms. Both Ag–N bond lengths are 2.11 Å. Both Ag–O bond lengths are 2.78 Å. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Ag1+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In each NAgN cluster, Ag1+ is bonded in a linear geometry to two equivalent N+1.67+ atoms. Both Ag–N bond lengths are 2.09 Å. N+1.67+ is bonded in a single-bond geometry to one Ag1+ atom.
DOI: 10.17188/1718197
title: Materials Data on Li2Ni(PO3)5 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: 10.17188/1718198
title: Materials Data on Fe3P2H3O11 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: 10.17188/1718199
title: Materials Data on Pr(BRu)4 by Materials Project

description: Pr(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent B3- atoms to form distorted PrB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent PrB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Pr–B bond distances ranging from 3.01–3.23 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent PrB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one PrB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent PrB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.16–2.32 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Pr3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.81 Å.
DOI: 10.17188/1718200
title: Materials Data on CrPt by Materials Project

description: PtCr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six Cr2+ and six equivalent Pt2- atoms to form a mixture of distorted edge, corner, and face-sharing PtCr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å. In the second Pt2- site, Pt2- is bonded to six Cr2+ and ten equivalent Pt2- atoms to form distorted PtCr6Pt10 cuboctahedra that share corners with twelve PtCr6Pt6 cuboctahedra, edges with sixteen PtCr6Pt6 cuboctahedra, and faces with sixteen equivalent PtCr6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.71–5.41 Å.
DOI: 10.17188/1718201
title: Materials Data on Be2NiRu by Materials Project

description: Be2RuNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms. All Be–Ru bond lengths are 2.35 Å. All Be–Ni bond lengths are 2.35 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Be atoms. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Be atoms.
DOI: 10.17188/1718202
title: Materials Data on Ca(SnO2)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: 10.17188/1718203
title: Materials Data on ThCd5 by Materials Project

description: ThCd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 2-coordinate geometry to fourteen Cd atoms. There are a spread of Th–Cd bond distances ranging from 3.30–3.70 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six equivalent Cd atoms. All Cd–Cd bond lengths are 2.88 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.34 Å. In the third Cd site, Cd is bonded to four equivalent Th and eight Cd atoms to form a mixture of corner and face-sharing CdTh4Cd8 cuboctahedra. There are two shorter (2.78 Å) and four longer (3.14 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Th and ten Cd atoms. There are two shorter (3.02 Å) and four longer (3.09 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are one shorter (3.12 Å) and two longer (3.34 Å) Cd–Cd bond lengths.
DOI: 10.17188/1718204
title: Materials Data on Ca4TeN4 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: 10.17188/1718205
title: Materials Data on Cs2BiAuI6 by Materials Project

description: Cs2AuBiI6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent AuI6 octahedra, and faces with four equivalent BiI6 octahedra. All Cs–I bond lengths are 4.31 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent BiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.99 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.11 Å. I1- is bonded to four equivalent Cs1+, one Au1+, and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4BiAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1718206
title: Materials Data on BaAuO2 by Materials Project

description: BaAuO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.87 Å. Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.17 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Au2+ atoms to form a mixture of edge, face, and corner-sharing OBa4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1718207
title: Materials Data on Bi2I4O13 by Materials Project

description: Bi2O13I4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.82 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.67 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi3+ and one I5+ atom. The O–I bond length is 2.09 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one I5+ atom. The O–I bond length is 2.01 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1718208
title: Materials Data on Li5V3P8O29 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: 10.17188/1718209
title: Materials Data on UTeP by Materials Project

description: UPTe crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one UPTe sheet oriented in the (0, 0, 1) direction. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to four P3- and three equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing UTe3P4 pentagonal bipyramids. There are a spread of U–P bond distances ranging from 2.75–2.79 Å. There are a spread of U–Te bond distances ranging from 3.06–3.10 Å. In the second U5+ site, U5+ is bonded to four P3- and three equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing UTe3P4 pentagonal bipyramids. There are a spread of U–P bond distances ranging from 2.76–2.79 Å. There are one shorter (3.07 Å) and two longer (3.08 Å) U–Te bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four U5+ and two equivalent P3- atoms. There are one shorter (2.34 Å) and one longer (2.57 Å) P–P bond lengths. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four U5+ and two equivalent P3- atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent U5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent U5+ atoms.
DOI: 10.17188/1718210
title: Materials Data on TmGe3 by Materials Project

description: TmGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.94–3.23 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tm and five equivalent Ge atoms. There are one shorter (2.50 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Tm and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tm and five equivalent Ge atoms.
DOI: 10.17188/1718211
title: Materials Data on DyErZn2 by Materials Project

description: ErDyZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 3.08 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Dy–Zn bond lengths are 3.08 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.
DOI: 10.17188/1718212
title: Materials Data on TeMoWS3 by Materials Project

description: WTe2WS2(MoS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WTe2 sheet, W2+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All W–Te bond lengths are 2.70 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.