cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267752
title: Materials Data on Br3N(O2F5)2 by Materials Project

description: NO2(OBrF3)2BrF4 is beta Plutonium-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four BrF4 clusters; and eight OBrF3 clusters. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.83–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (2.02 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In each OBrF3 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 1.82–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.
DOI: 10.17188/1267753
title: Materials Data on SnS by Materials Project

description: SnS crystallizes in the orthorhombic Aem2 space group. The structure is zero-dimensional and consists of four SnS clusters. Sn2+ is bonded in a distorted single-bond geometry to one S2- atom. The Sn–S bond length is 2.58 Å. S2- is bonded in a distorted single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1267754
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight SiO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.45 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1267755
title: Materials Data on Pr2SbO5F by Materials Project

description: Pr2SbO5F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.53 Å. There are one shorter (2.46 Å) and one longer (2.72 Å) Pr–F bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.53 Å. There are one shorter (2.47 Å) and one longer (2.64 Å) Pr–F bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.78 Å. There are one shorter (2.47 Å) and one longer (2.74 Å) Pr–F bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.69 Å. There are one shorter (2.46 Å) and one longer (2.76 Å) Pr–F bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.
DOI: 10.17188/1267756
title: Materials Data on Ba3Ga2(Ge2O7)2 by Materials Project

description: Ba3Ga2Ge4O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.90 Å) Ga–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.79 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ga3+ atom to form distorted corner-sharing OBa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ge4+ atoms.
DOI: 10.17188/1267757
title: Materials Data on TlV3(CrS4)2 by Materials Project

description: V3Tl(CrS4)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four equivalent CrS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with six VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.28–2.55 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent CrS6 octahedra, edges with four equivalent TlS10 cuboctahedra, and edges with six VS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.40 Å) and two longer (2.41 Å) V–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent TlS10 cuboctahedra, corners with six VS6 octahedra, edges with four equivalent CrS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.48 Å. Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with six equivalent VS6 octahedra, corners with eight equivalent CrS6 octahedra, edges with six VS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of Tl–S bond distances ranging from 3.31–3.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three V3+, one Cr3+, and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1267759
title: Materials Data on Ge(TeO3)2 by Materials Project

description: Ge(TeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ge4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 1.91–1.93 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Te4+ atom.
DOI: 10.17188/1267760
title: Materials Data on Ba7Ru4Cl2O15 by Materials Project

description: Ba7Ru4O15Cl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.72 Å) and six longer (2.97 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.22 Å) and three longer (3.51 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six shorter (2.94 Å) and six longer (3.01 Å) Ba–O bond lengths. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.91 Å) and three longer (2.11 Å) Ru–O bond lengths. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.
DOI: 10.17188/1267761
title: Materials Data on K3Mn2F7 by Materials Project

description: K3Mn2F7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.02 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. There are eight shorter (3.00 Å) and four longer (3.01 Å) K–F bond lengths. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with five equivalent MnF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–F bond distances ranging from 2.12–2.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded to five equivalent K1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FK5Mn octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1267762
title: Materials Data on Na3SrPCO7 by Materials Project

description: Na3SrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.93 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.99 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, two equivalent Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Sr2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sr2+, and one C4+ atom.
DOI: 10.17188/1267763
title: Materials Data on K14In4O13 by Materials Project

description: K14In4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.79 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the third K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.04 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.92 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.25 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.06 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.15 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.06–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five K1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the seventh O2- site, O2- is bonded in an octahedral geometry to four K1+ and two equivalent In3+ atoms.
DOI: 10.17188/1267764
title: Materials Data on Rb2Nb2P2S11 by Materials Project

description: Rb2Nb2P2S11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.54–3.84 Å. Nb5+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share an edgeedge with one NbS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one NbS7 pentagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.36–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NbS7 pentagonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.01 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb5+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Nb5+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Nb5+, and one S2- atom. In the seventh S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Rb1+, two equivalent Nb5+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Nb5+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb5+, and one P5+ atom.