cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730043
title: Materials Data on CeMgIn3Rh by Materials Project

description: MgCeRhIn3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a distorted linear geometry to two equivalent Rh and four equivalent In atoms. Both Mg–Rh bond lengths are 2.65 Å. All Mg–In bond lengths are 3.07 Å. Ce is bonded in a distorted single-bond geometry to one Rh and two equivalent In atoms. The Ce–Rh bond length is 2.77 Å. Both Ce–In bond lengths are 3.37 Å. Rh is bonded in a 9-coordinate geometry to two equivalent Mg, one Ce, and six In atoms. There are four shorter (2.82 Å) and two longer (3.04 Å) Rh–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Rh and two equivalent In atoms. There are one shorter (3.12 Å) and one longer (3.14 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Mg, two equivalent Ce, two equivalent Rh, and four equivalent In atoms.
DOI: 10.17188/1730044
title: Materials Data on Rb2V3O8 by Materials Project

description: Rb2V3O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.65 Å) and four longer (1.98 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one V+4.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one V+4.67+ atom.
DOI: 10.17188/1730045
title: Materials Data on Li5Ni9(P2O7)8 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: 10.17188/1730046
title: Materials Data on La2Mg by Materials Project

description: La2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two La2Mg sheets oriented in the (1, 0, 0) direction. Mg is bonded in a distorted body-centered cubic geometry to eight La atoms. There are a spread of Mg–La bond distances ranging from 3.41–3.48 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1730047
title: Materials Data on Ho2Si3Pd by Materials Project

description: Ho2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing HoSi8Pd4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.18 Å) Ho–Pd bond lengths. There are four shorter (3.03 Å) and four longer (3.13 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing HoSi12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.08 Å) Ho–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Si atoms. All Pd–Si bond lengths are 2.41 Å. Si is bonded in a 1-coordinate geometry to six Ho, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1730049
title: Materials Data on Nd2S3O17 by Materials Project

description: (Nd2S3O14)2(O2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four trioxidane molecules and one Nd2S3O14 framework. In the Nd2S3O14 framework, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.62 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.63 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Nd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Nd and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Nd atom. In the twelfth O site, O is bonded in a single-bond geometry to one Nd atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom.
DOI: 10.17188/1730050
title: Materials Data on Nd2Mn2CuSi3 by Materials Project

description: Nd2Mn2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.08–3.20 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.09 Å) and two longer (3.21 Å) Nd–Si bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent Cu2+ and two equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing MnCu2Si2 tetrahedra. Both Mn–Cu bond lengths are 2.57 Å. Both Mn–Si bond lengths are 2.41 Å. In the second Mn2+ site, Mn2+ is bonded to two equivalent Cu2+ and two equivalent Si4- atoms to form a mixture of corner and edge-sharing MnCu2Si2 tetrahedra. Both Mn–Cu bond lengths are 2.51 Å. Both Mn–Si bond lengths are 2.47 Å. Cu2+ is bonded in a 5-coordinate geometry to four Mn2+ and one Si4- atom. The Cu–Si bond length is 2.36 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd3+, one Cu2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd3+ and three Si4- atoms. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four Mn2+, and one Si4- atom.
DOI: 10.17188/1730051
title: Materials Data on Ce4CoSi6Au by Materials Project

description: Ce4CoAuSi6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to twelve Si+2.67- atoms to form CeSi12 cuboctahedra that share edges with twelve equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with six equivalent CeSi8 hexagonal bipyramids. There are six shorter (3.08 Å) and six longer (3.20 Å) Ce–Si bond lengths. In the second Ce3+ site, Ce3+ is bonded to eight Si+2.67- atoms to form CeSi8 hexagonal bipyramids that share corners with eight equivalent CeSi8 hexagonal bipyramids, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with two equivalent CeSi8 hexagonal bipyramids. There are four shorter (3.07 Å) and four longer (3.22 Å) Ce–Si bond lengths. Co2+ is bonded in a trigonal planar geometry to three equivalent Si+2.67- atoms. All Co–Si bond lengths are 2.29 Å. Au2+ is bonded in a trigonal planar geometry to three equivalent Si+2.67- atoms. All Au–Si bond lengths are 2.44 Å. There are two inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to six Ce3+, one Co2+, and two equivalent Si+2.67- atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si+2.67- site, Si+2.67- is bonded in a distorted single-bond geometry to six Ce3+, one Au2+, and two equivalent Si+2.67- atoms.
DOI: 10.17188/1730052
title: Materials Data on IrRu by Materials Project

description: RuIr is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ru and six Ir atoms to form RuIr6Ru6 cuboctahedra that share corners with twelve RuIr6Ru6 cuboctahedra, edges with twelve RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent RuIr6Ru6 cuboctahedra, and faces with twelve IrIr6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.72 Å. All Ru–Ir bond lengths are 2.72 Å. In the second Ru site, Ru is bonded to ten equivalent Ru and six Ir atoms to form RuIr6Ru10 cuboctahedra that share corners with ten IrIr6Ru6 cuboctahedra, corners with twelve RuIr6Ru6 cuboctahedra, edges with eight IrIr6Ru6 cuboctahedra, edges with sixteen RuIr6Ru6 cuboctahedra, faces with sixteen equivalent RuIr6Ru10 cuboctahedra, and faces with eighteen IrIr6Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.72–5.43 Å. All Ru–Ir bond lengths are 2.72 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with twelve IrIr6Ru6 cuboctahedra, edges with twelve equivalent RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with twelve equivalent RuIr6Ru6 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å. In the second Ir site, Ir is bonded to six Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with five equivalent RuIr6Ru10 cuboctahedra, corners with twelve IrIr6Ru6 cuboctahedra, edges with ten RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with fifteen RuIr6Ru6 cuboctahedra. All Ir–Ru bond lengths are 2.72 Å. All Ir–Ir bond lengths are 2.72 Å. In the third Ir site, Ir is bonded to six Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with five equivalent RuIr6Ru10 cuboctahedra, corners with twelve IrIr6Ru6 cuboctahedra, edges with ten RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with fifteen RuIr6Ru6 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å.
DOI: 10.17188/1730053
title: Materials Data on KSr2(BiO3)3 by Materials Project

description: KSr2(BiO3)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (3.06 Å) and six longer (3.24 Å) K–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–3.26 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are three shorter (2.14 Å) and three longer (2.23 Å) Bi–O bond lengths. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All Bi–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Sr2+, and two equivalent Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three equivalent Sr2+, and two Bi+4.33+ atoms.
DOI: 10.17188/1730054
title: Materials Data on NbHSe2 by Materials Project

description: (NbSe2)2H2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two hydrogen molecules and two NbSe2 sheets oriented in the (0, 0, 1) direction. In each NbSe2 sheet, Nb3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.
DOI: 10.17188/1730056
title: Materials Data on TaW by Materials Project

description: TaW crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two TaW sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 4-coordinate geometry to four equivalent W atoms. All Ta–W bond lengths are 2.80 Å. W is bonded in a 4-coordinate geometry to four equivalent Ta atoms.
DOI: 10.17188/1730057
title: Materials Data on NaTiAsO5 by Materials Project

description: NaTiAsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.75–2.08 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1730058
title: Materials Data on EuZrF7 by Materials Project

description: EuZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Eu–F bond distances ranging from 2.24–2.43 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Eu3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Eu3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Eu3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Eu3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Eu3+ and one Zr4+ atom.
DOI: 10.17188/1730059
title: Materials Data on BaAlSi5N7O2 by Materials Project

description: BaAlSi5O2N7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to one N3- and one O2- atom. The Ba–N bond length is 2.78 Å. The Ba–O bond length is 2.92 Å. Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with seven SiN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.79 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. The Si–O bond length is 1.65 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. The Si–O bond length is 1.66 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1730060
title: Materials Data on MnInFe by Materials Project

description: MnFeIn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn is bonded in a 3-coordinate geometry to two equivalent Mn, three equivalent Fe, and six equivalent In atoms. Both Mn–Mn bond lengths are 2.80 Å. All Mn–Fe bond lengths are 2.49 Å. All Mn–In bond lengths are 2.86 Å. Fe is bonded in a distorted trigonal planar geometry to three equivalent Mn and six equivalent In atoms. All Fe–In bond lengths are 2.86 Å. In is bonded in a 12-coordinate geometry to six equivalent Mn, six equivalent Fe, and two equivalent In atoms. Both In–In bond lengths are 2.80 Å.
DOI: 10.17188/1730061
title: Materials Data on Ti(CrS2)2 by Materials Project

description: Ti(CrS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.45 Å) and four longer (2.50 Å) Ti–S bond lengths. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing STi2Cr3 trigonal bipyramids.
DOI: 10.17188/1730063
title: Materials Data on CsH5N2 by Materials Project

description: CsN2H5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.
DOI: 10.17188/1730064
title: Materials Data on Sm2I2F by Materials Project

description: Sm2I2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sm2I2F cluster. Sm is bonded in a distorted linear geometry to one I and one F atom. The Sm–I bond length is 2.82 Å. The Sm–F bond length is 2.28 Å. I is bonded in a single-bond geometry to one Sm atom. F is bonded in a linear geometry to two equivalent Sm atoms.