cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203966
title: Materials Data on P4SeO7 by Materials Project

description: P4SeO7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P4SeO7 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.70 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.04 Å. There is two shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.70 Å. Se2- is bonded in a single-bond geometry to one P4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms.
DOI: 10.17188/1203967
title: Materials Data on Ca(NiGe)2 by Materials Project

description: Ca(NiGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Ca–Ni bond lengths are 3.23 Å. All Ca–Ge bond lengths are 3.18 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.37 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1203968
title: Materials Data on HS8N by Materials Project

description: NHS8 is beta Sn-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four octathiazonane molecules. N1- is bonded in a distorted trigonal planar geometry to one H1+ and two S atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.69 Å. H1+ is bonded in a single-bond geometry to one N1- atom. There are eight inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one N1- and one S atom. The S–S bond length is 2.06 Å. In the second S site, S is bonded in a distorted single-bond geometry to one N1- and one S atom. The S–S bond length is 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms.
DOI: 10.17188/1203969
title: Materials Data on S2I2O11 by Materials Project

description: S2O11I2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four S2O11I2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.65 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.27 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.76 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There is one shorter (1.94 Å) and one longer (2.05 Å) O–I bond length. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.77 Å. In the tenth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.94 Å) and one longer (2.06 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1203970
title: Materials Data on Pd(SeBr3)2 by Materials Project

description: Pd(SeBr3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Pd(SeBr3)2 ribbon oriented in the (1, 0, 0) direction. Pd4+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and two equivalent Br atoms. Both Pd–Se bond lengths are 2.44 Å. Both Pd–Br bond lengths are 2.47 Å. Se2- is bonded in a 5-coordinate geometry to one Pd4+ and four Br atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.14 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to one Pd4+ and two equivalent Se2- atoms. In the second Br site, Br is bonded in a single-bond geometry to one Se2- atom. In the third Br site, Br is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1203971
title: Materials Data on WBr2 by Materials Project

description: WBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.71 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.66 Å) W–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent W2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one W2+ atom.
DOI: 10.17188/1203972
title: Materials Data on Re3Te8Cl3 by Materials Project

description: Re3Te8Cl3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Re+6.33+ sites. In the first Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are one shorter (2.71 Å) and four longer (2.74 Å) Re–Te bond lengths. In the second Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.68–2.76 Å. In the third Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re+6.33+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re+6.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two Te2- and one Cl1- atom. The Te–Te bond length is 2.81 Å. The Te–Cl bond length is 4.17 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (3.73 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Re+6.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.42–3.11 Å. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two equivalent Cl1- atoms. There are one shorter (3.65 Å) and one longer (3.82 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re+6.33+, two Te2-, and one Cl1- atom. The Te–Te bond length is 2.99 Å. The Te–Cl bond length is 3.92 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.10 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Te2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Te2- atoms.
DOI: 10.17188/1203973
title: Materials Data on HoAs by Materials Project

description: HoAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing HoAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–As bond lengths are 2.90 Å. As3- is bonded to six equivalent Ho3+ atoms to form a mixture of edge and corner-sharing AsHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1203974
title: Materials Data on Ge7F16 by Materials Project

description: Ge7F16 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Ge7F16 sheets oriented in the (1, 0, 0) direction. there are seven inequivalent Ge+2.29+ sites. In the first Ge+2.29+ site, Ge+2.29+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Ge–F bond distances ranging from 1.95–2.01 Å. In the second Ge+2.29+ site, Ge+2.29+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ge–F bond distances ranging from 1.85–2.34 Å. In the third Ge+2.29+ site, Ge+2.29+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Ge–F bond distances ranging from 1.84–2.02 Å. In the fourth Ge+2.29+ site, Ge+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ge–F bond distances ranging from 1.88–2.58 Å. In the fifth Ge+2.29+ site, Ge+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ge–F bond distances ranging from 1.96–2.34 Å. In the sixth Ge+2.29+ site, Ge+2.29+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ge–F bond distances ranging from 1.90–2.64 Å. In the seventh Ge+2.29+ site, Ge+2.29+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ge–F bond distances ranging from 1.81–1.90 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge+2.29+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ge+2.29+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ge+2.29+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two Ge+2.29+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ge+2.29+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ge+2.29+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Ge+2.29+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ge+2.29+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ge+2.29+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ge+2.29+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms.
DOI: 10.17188/1203975
title: Materials Data on Rb3AsSe16 by Materials Project

description: Rb3AsSe16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a q6 geometry to twelve equivalent Se+0.50- atoms. All Rb–Se bond lengths are 3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Se+0.50- atoms to form RbSe12 cuboctahedra that share edges with six equivalent RbSe12 cuboctahedra and faces with two equivalent AsSe4 tetrahedra. There are six shorter (3.67 Å) and six longer (3.90 Å) Rb–Se bond lengths. As5+ is bonded to four equivalent Se+0.50- atoms to form AsSe4 tetrahedra that share faces with four equivalent RbSe12 cuboctahedra. All As–Se bond lengths are 2.37 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two Rb1+ and three Se+0.50- atoms. There are two shorter (2.42 Å) and one longer (3.28 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one As5+, and three equivalent Se+0.50- atoms.
DOI: 10.17188/1203977
title: Materials Data on ClF by Materials Project

description: ClF is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chlorine fluoride molecules. Cl is bonded in a single-bond geometry to one F atom. The Cl–F bond length is 1.69 Å. F is bonded in a single-bond geometry to one Cl atom.
DOI: 10.17188/1203978
title: Materials Data on Cs3BiO3 by Materials Project

description: Cs3BiO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.14 Å) and three longer (3.31 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.16 Å) and three longer (3.27 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.86 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.10 Å. O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Bi3+ atom.
DOI: 10.17188/1203979
title: Materials Data on CsBiO2 by Materials Project

description: CsBiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.36 Å. Bi3+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.12 Å) and two longer (2.36 Å) Bi–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1203980
title: Materials Data on Zn(AsO2)2 by Materials Project

description: Zn(AsO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Zn(AsO2)2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.
DOI: 10.17188/1203981
title: Materials Data on CdGeO3 by Materials Project

description: CdGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with eight equivalent GeO4 tetrahedra and edges with three equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.59 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with five CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.39 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven CdO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom.
DOI: 10.17188/1203982
title: Materials Data on Hg2TeO3 by Materials Project

description: Hg2TeO3 crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one Hg2TeO3 sheet oriented in the (0, 1, 0) direction. Hg1+ is bonded in a 1-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.19 Å) and one longer (2.78 Å) Hg–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom.
DOI: 10.17188/1203983
title: Materials Data on CsXeF7 by Materials Project

description: XeCsF7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 2.06–2.14 Å. Cs is bonded in a 9-coordinate geometry to fifteen F atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.59 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and three equivalent Cs atoms.
DOI: 10.17188/1203984
title: Materials Data on PHF4 by Materials Project

description: HPF4 is Magnesium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrafluorophosphanium molecules. P5+ is bonded in a distorted trigonal bipyramidal geometry to one H1- and four F1- atoms. The P–H bond length is 1.40 Å. There are a spread of P–F bond distances ranging from 1.56–1.64 Å. H1- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1203985
title: Materials Data on PH2F3 by Materials Project

description: PH2F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four phosphorus trifluoride molecules. P5+ is bonded in a distorted trigonal bipyramidal geometry to two equivalent H1- and three F1- atoms. Both P–H bond lengths are 1.40 Å. There are a spread of P–F bond distances ranging from 1.58–1.67 Å. H1- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.