cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202618
title: Materials Data on Rb2Ta15O32 by Materials Project

description: Rb2Ta15O32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent RbO12 cuboctahedra, edges with three equivalent TaO6 octahedra, edges with three equivalent TaO5 square pyramids, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Rb–O bond distances ranging from 3.05–3.27 Å. There are four inequivalent Ta+4.13+ sites. In the first Ta+4.13+ site, Ta+4.13+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent RbO12 cuboctahedra and corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Ta–O bond lengths are 2.00 Å. In the second Ta+4.13+ site, Ta+4.13+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one RbO12 cuboctahedra, corners with two TaO6 octahedra, corners with three equivalent TaO5 square pyramids, an edgeedge with one RbO12 cuboctahedra, edges with two equivalent TaO6 octahedra, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. In the third Ta+4.13+ site, Ta+4.13+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four equivalent TaO5 square pyramids, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Ta–O bond distances ranging from 2.05–2.20 Å. In the fourth Ta+4.13+ site, Ta+4.13+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, and edges with three equivalent TaO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three shorter (1.97 Å) and three longer (2.05 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Ta+4.13+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ta+4.13+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.13+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Ta+4.13+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Ta+4.13+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.13+ atoms.
DOI: 10.17188/1202619
title: Materials Data on CrInBr3 by Materials Project

description: CrInBr3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CrInBr3 sheets oriented in the (0, 1, 0) direction. Cr2+ is bonded to six Br1- atoms to form distorted edge-sharing CrBr6 octahedra. There are a spread of Cr–Br bond distances ranging from 2.51–3.28 Å. In1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.16–3.52 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cr2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cr2+ and three equivalent In1+ atoms.
DOI: 10.17188/1202620
title: Materials Data on CaInBr3 by Materials Project

description: CaInBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CaInBr3 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1202621
title: Materials Data on Ca2Se3O8 by Materials Project

description: Ca2Se3O8 crystallizes in the triclinic P-1 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 2.33–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.67 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.90 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.84 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Se4+ atom to form distorted edge-sharing OCa3Se tetrahedra.
DOI: 10.17188/1202622
title: Materials Data on BaSe2O5 by Materials Project

description: BaSe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.02 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.91 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Se4+ atom.
DOI: 10.17188/1202642
title: Materials Data on As2PbO4 by Materials Project

description: PbAs2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.56 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.85 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 1.77–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one As3+ atom.
DOI: 10.17188/1202643
title: Materials Data on SiH3I by Materials Project

description: H3SiI is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four iodosilane molecules. Si4+ is bonded in a tetrahedral geometry to three H1- and one I1- atom. All Si–H bond lengths are 1.49 Å. The Si–I bond length is 2.48 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. I1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1202644
title: Materials Data on Rb3Mo15Se17 by Materials Project

description: Rb3Mo15Se17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–4.01 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.72 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.07+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.07+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.07+ atoms.
DOI: 10.17188/1202645
title: Materials Data on Bi2P4O13 by Materials Project

description: Bi2P4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.83 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom.
DOI: 10.17188/1202646
title: Materials Data on Na3ErCl6 by Materials Project

description: Na3ErCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ErCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Na–Cl bond distances ranging from 2.76–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.32 Å. Er3+ is bonded to six Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Er–Cl bond distances ranging from 2.61–2.64 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClNa3Er trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClNa3Er trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Er3+ atom.
DOI: 10.17188/1202647
title: Materials Data on Cs4ZrO4 by Materials Project

description: Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.52 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.97–3.09 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. All Zr–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Zr4+ atom to form distorted edge-sharing OCs5Zr octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr4+ atom.
DOI: 10.17188/1202648
title: Materials Data on Sm4Cl6O by Materials Project

description: Sm4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Sm–O bond length is 2.25 Å. There are a spread of Sm–Cl bond distances ranging from 2.82–2.93 Å. In the second Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Sm–O bond length is 2.34 Å. There are three shorter (2.98 Å) and three longer (2.99 Å) Sm–Cl bond lengths. O2- is bonded to four Sm2+ atoms to form OSm4 trigonal pyramids that share corners with six equivalent ClSm4 tetrahedra and edges with three equivalent ClSm4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sm2+ atoms. In the second Cl1- site, Cl1- is bonded to four Sm2+ atoms to form distorted ClSm4 tetrahedra that share corners with eight equivalent ClSm4 tetrahedra, corners with two equivalent OSm4 trigonal pyramids, and an edgeedge with one OSm4 trigonal pyramid.
DOI: 10.17188/1202649
title: Materials Data on RbLiO by Materials Project

description: RbLiO crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RbLiO sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.91 Å) and two longer (2.95 Å) Rb–O bond lengths. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There is two shorter (1.91 Å) and one longer (1.98 Å) Li–O bond length. O2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Li1+ atoms.
DOI: 10.17188/1202650
title: Materials Data on Eu4Cl6O by Materials Project

description: Eu4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Eu–O bond length is 2.37 Å. There are a spread of Eu–Cl bond distances ranging from 2.95–3.30 Å. In the second Eu2+ site, Eu2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Eu–O bond length is 2.35 Å. There are three shorter (2.97 Å) and three longer (3.16 Å) Eu–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Eu2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Eu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Eu2+ atoms.
DOI: 10.17188/1202651
title: Materials Data on Li8GeO6 by Materials Project

description: Li8GeO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.08 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one GeO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.77 Å) and one longer (1.82 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form corner-sharing OLi4Ge trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.
DOI: 10.17188/1202652
title: Materials Data on Li8SiO6 by Materials Project

description: Li8SiO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form corner-sharing OLi4Si trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.
DOI: 10.17188/1202653
title: Materials Data on Hf2Ag3F14 by Materials Project

description: Hf2Ag3F14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with three equivalent AgF6 octahedra and a cornercorner with one HfF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Hf–F bond distances ranging from 1.95–2.15 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent HfF7 pentagonal bipyramids. There are four shorter (2.13 Å) and two longer (2.45 Å) Ag–F bond lengths. In the second Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.05–2.21 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Hf4+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Hf4+ and one Ag2+ atom.
DOI: 10.17188/1202654
title: Materials Data on H8CN6 by Materials Project

description: CN4H4(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hydrazinylmethanediamine molecules.
DOI: 10.17188/1202655
title: Materials Data on Ca2IN by Materials Project

description: Ca2NI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent I1- atoms. All Ca–N bond lengths are 2.51 Å. All Ca–I bond lengths are 3.30 Å. N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. I1- is bonded in a 6-coordinate geometry to six equivalent Ca2+ atoms.