cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204715
title: Materials Data on Tb4Se3N2 by Materials Project

description: Tb4N2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to one N3- and five Se2- atoms. The Tb–N bond length is 2.17 Å. There are a spread of Tb–Se bond distances ranging from 2.84–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to three equivalent N3- and three Se2- atoms. There are one shorter (2.25 Å) and two longer (2.36 Å) Tb–N bond lengths. There are one shorter (3.01 Å) and two longer (3.07 Å) Tb–Se bond lengths. N3- is bonded to four Tb3+ atoms to form NTb4 tetrahedra that share a cornercorner with one SeTb6 octahedra, corners with seven equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, edges with two equivalent SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, and edges with two equivalent NTb4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tb3+ atoms to form SeTb5 square pyramids that share corners with two equivalent SeTb6 octahedra, corners with seven equivalent NTb4 tetrahedra, edges with three equivalent SeTb6 octahedra, edges with four equivalent SeTb5 square pyramids, and an edgeedge with one NTb4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second Se2- site, Se2- is bonded to six Tb3+ atoms to form distorted SeTb6 octahedra that share corners with four equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, edges with two equivalent SeTb6 octahedra, edges with six equivalent SeTb5 square pyramids, and edges with four equivalent NTb4 tetrahedra.
DOI: 10.17188/1204716
title: Materials Data on Nd4Se3N2 by Materials Project

description: Nd4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Nd–N bond lengths. There are a spread of Nd–Se bond distances ranging from 3.02–3.05 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.32 Å) and one longer (2.35 Å) Nd–N bond lengths. There are a spread of Nd–Se bond distances ranging from 3.14–3.33 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with two equivalent SeNd6 octahedra, corners with two equivalent NNd4 tetrahedra, edges with two equivalent SeNd6 octahedra, and an edgeedge with one NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the second Se2- site, Se2- is bonded to six Nd3+ atoms to form distorted SeNd6 octahedra that share corners with four equivalent NNd4 tetrahedra, edges with two equivalent SeNd6 octahedra, and edges with four equivalent NNd4 tetrahedra.
DOI: 10.17188/1204717
title: Materials Data on Sr2GeSe4 by Materials Project

description: Sr2GeSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with six equivalent SrSe7 pentagonal bipyramids, corners with three equivalent GeSe4 tetrahedra, and edges with two equivalent GeSe4 tetrahedra. There are a spread of Sr–Se bond distances ranging from 3.02–3.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.08–3.62 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent SrSe7 pentagonal bipyramids and edges with two equivalent SrSe7 pentagonal bipyramids. There are two shorter (2.39 Å) and two longer (2.41 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Sr2+ and one Ge4+ atom to form SeSr3Ge trigonal pyramids that share corners with three equivalent SeSr4Ge trigonal bipyramids, corners with two equivalent SeSr3Ge trigonal pyramids, and edges with two equivalent SeSr4Ge trigonal bipyramids. In the second Se2- site, Se2- is bonded to four Sr2+ and one Ge4+ atom to form distorted SeSr4Ge trigonal bipyramids that share corners with four equivalent SeSr4Ge trigonal bipyramids, corners with three equivalent SeSr3Ge trigonal pyramids, and edges with two equivalent SeSr3Ge trigonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ge4+ atom.
DOI: 10.17188/1204718
title: Materials Data on Sr2SnS4 by Materials Project

description: Sr2SnS4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.48 Å. In the second Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share corners with six equivalent SrS7 pentagonal bipyramids, corners with three equivalent SnS4 tetrahedra, and edges with two equivalent SnS4 tetrahedra. There are a spread of Sr–S bond distances ranging from 2.89–3.48 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent SrS7 pentagonal bipyramids and edges with two equivalent SrS7 pentagonal bipyramids. There are three shorter (2.42 Å) and one longer (2.45 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to four Sr2+ and one Sn4+ atom to form distorted SSr4Sn trigonal bipyramids that share corners with four equivalent SSr4Sn trigonal bipyramids, corners with three equivalent SSr3Sn trigonal pyramids, and edges with two equivalent SSr3Sn trigonal pyramids. In the third S2- site, S2- is bonded to three Sr2+ and one Sn4+ atom to form SSr3Sn trigonal pyramids that share corners with three equivalent SSr4Sn trigonal bipyramids, corners with two equivalent SSr3Sn trigonal pyramids, and edges with two equivalent SSr4Sn trigonal bipyramids.
DOI: 10.17188/1204719
title: Materials Data on W6CCl18 by Materials Project

description: W6CCl18 is Magnesium structured and crystallizes in the hexagonal P-62c space group. The structure is zero-dimensional and consists of two W6CCl18 clusters. W+3.67+ is bonded to one C4- and five Cl1- atoms to form a mixture of face, edge, and corner-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 43°. The W–C bond length is 2.17 Å. There are three shorter (2.40 Å) and two longer (2.44 Å) W–Cl bond lengths. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms.
DOI: 10.17188/1204720
title: Materials Data on KAsO2 by Materials Project

description: KAsO2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one KAsO2 sheet oriented in the (0, 1, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.31 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.88 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one As3+ atom.
DOI: 10.17188/1204721
title: Materials Data on RbAsO2 by Materials Project

description: RbAsO2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one RbAsO2 sheet oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.40 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.89 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent Rb1+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one As3+ atom.
DOI: 10.17188/1204722
title: Materials Data on BaZn5 by Materials Project

description: BaZn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to eleven Zn atoms. There are a spread of Ba–Zn bond distances ranging from 3.43–3.96 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four equivalent Ba and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Zn atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 11-coordinate geometry to three equivalent Ba and eight Zn atoms. Both Zn–Zn bond lengths are 2.98 Å.
DOI: 10.17188/1204723
title: Materials Data on Cs3As5O9 by Materials Project

description: Cs3As5O9 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.82 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.90 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one As3+ atom.
DOI: 10.17188/1204724
title: Materials Data on LiClO4 by Materials Project

description: LiClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent ClO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°.
DOI: 10.17188/1204725
title: Materials Data on HfBrN by Materials Project

description: HfNBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNBr sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent Br1- atoms. There are three shorter (2.14 Å) and one longer (2.16 Å) Hf–N bond lengths. All Hf–Br bond lengths are 2.89 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of corner and edge-sharing NHf4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1204726
title: Materials Data on Bi4O7 by Materials Project

description: Bi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.15 Å) and two longer (2.16 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two BiO6 octahedra, edges with two BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.12–2.18 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.91 Å. In the fifth Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Bi+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms.
DOI: 10.17188/1204727
title: Materials Data on Bi3SbO7 by Materials Project

description: Bi3SbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.10 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.59 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms.
DOI: 10.17188/1204728
title: Materials Data on Sr11Bi10 by Materials Project

description: Sr11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to seven Bi atoms to form a mixture of distorted face, edge, and corner-sharing SrBi7 pentagonal bipyramids. There are a spread of Sr–Bi bond distances ranging from 3.43–3.87 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.23–3.99 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.80–3.95 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.43–3.74 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. In the third Bi site, Bi is bonded in a 11-coordinate geometry to seven Sr and four Bi atoms. There are two shorter (3.32 Å) and two longer (3.53 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the fifth Bi site, Bi is bonded in a 10-coordinate geometry to eight Sr and two Bi atoms. The Bi–Bi bond length is 3.27 Å.
DOI: 10.17188/1204729
title: Materials Data on DyBiRh by Materials Project

description: DyRhBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Rh and six equivalent Bi atoms. There are one shorter (3.07 Å) and four longer (3.08 Å) Dy–Rh bond lengths. There are two shorter (3.26 Å) and four longer (3.36 Å) Dy–Bi bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Bi atoms. All Rh–Bi bond lengths are 2.86 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Bi atoms. All Rh–Bi bond lengths are 2.85 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Dy and four Rh atoms.
DOI: 10.17188/1204730
title: Materials Data on TlAuF6 by Materials Project

description: AuTlF6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Au5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Au–F bond length. Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.15–2.59 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Au5+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to one Au5+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl1+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl1+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one Tl1+ atom.
DOI: 10.17188/1204731
title: Materials Data on Y2Au5F21 by Materials Project

description: Y2Au5F21 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.17–2.51 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Au–F bond length. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.00 Å. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Au–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Y3+ and one Au3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Au3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Au3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Au3+ atom.
DOI: 10.17188/1204733
title: Materials Data on Zn3(PS4)2 by Materials Project

description: Zn3(PS4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six ZnS4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.11 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1204734
title: Materials Data on Ca2SiIr2 by Materials Project

description: Ca2Ir2Si crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to six equivalent Ir and one Si atom. There are a spread of Ca–Ir bond distances ranging from 3.01–3.15 Å. The Ca–Si bond length is 3.10 Å. Ir is bonded in a 9-coordinate geometry to six equivalent Ca, one Ir, and two equivalent Si atoms. The Ir–Ir bond length is 2.65 Å. There are one shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. Si is bonded in a 4-coordinate geometry to two equivalent Ca and four equivalent Ir atoms.