cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190793
title: Materials Data on K5CuAs2 by Materials Project

description: KK4CuAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two potassium molecules and one K4CuAs2 framework. In the K4CuAs2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.33 Å) and three longer (3.65 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.36 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.34 Å. As3- is bonded in a 8-coordinate geometry to seven K1+ and one Cu1+ atom.
DOI: 10.17188/1190794
title: Materials Data on K5P2Au by Materials Project

description: K5AuP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All K–P bond lengths are 3.32 Å. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent Au1+ atoms. All K–Au bond lengths are 3.29 Å. In the third K1+ site, K1+ is bonded to four equivalent P3- atoms to form distorted KP4 tetrahedra that share corners with six equivalent KP4 tetrahedra, corners with four equivalent AuK3P2 trigonal bipyramids, and edges with three equivalent KP4 tetrahedra. There are one shorter (3.22 Å) and three longer (3.58 Å) K–P bond lengths. Au1+ is bonded to three equivalent K1+ and two equivalent P3- atoms to form AuK3P2 trigonal bipyramids that share corners with eight equivalent KP4 tetrahedra and corners with six equivalent AuK3P2 trigonal bipyramids. Both Au–P bond lengths are 2.41 Å. P3- is bonded in a 8-coordinate geometry to seven K1+ and one Au1+ atom.
DOI: 10.17188/1190795
title: Materials Data on NdCoGe3 by Materials Project

description: NdCoGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to five equivalent Co and twelve Ge atoms. There are one shorter (3.31 Å) and four longer (3.48 Å) Nd–Co bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.12–3.36 Å. Co is bonded in a 5-coordinate geometry to five equivalent Nd and five Ge atoms. There are one shorter (2.29 Å) and four longer (2.35 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.79 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Nd, one Co, and four equivalent Ge atoms.
DOI: 10.17188/1190796
title: Materials Data on ZnSnO3 by Materials Project

description: ZnSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.06 Å) and three longer (2.34 Å) Zn–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.07 Å) and three longer (2.15 Å) Sn–O bond lengths. O2- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sn2 trigonal pyramids.
DOI: 10.17188/1190797
title: Materials Data on Li2EuSiO4 by Materials Project

description: Li2EuSiO4 is Chalcostibite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.58–2.69 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Eu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, two equivalent Eu2+, and one Si4+ atom.
DOI: 10.17188/1190798
title: Materials Data on LaIr2 by Materials Project

description: LaIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All La–Ir bond lengths are 3.21 Å. Ir is bonded to six equivalent La and six equivalent Ir atoms to form a mixture of face, edge, and corner-sharing IrLa6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å.
DOI: 10.17188/1190799
title: Materials Data on Y3Si3O10F by Materials Project

description: Y3Si3O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.31–2.60 Å. The Y–F bond length is 2.27 Å. In the second Y3+ site, Y3+ is bonded to six O2- and one F1- atom to form YO6F pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.49 Å. The Y–F bond length is 2.40 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.27–2.42 Å. The Y–F bond length is 2.30 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6F pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to three Y3+ atoms.
DOI: 10.17188/1190800
title: Materials Data on K2VAgSe4 by Materials Project

description: K2VAgSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.85 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share edges with two equivalent AgSe4 tetrahedra. All V–Se bond lengths are 2.32 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share edges with two equivalent VSe4 tetrahedra. All Ag–Se bond lengths are 2.64 Å. Se2- is bonded in a 1-coordinate geometry to four equivalent K1+, one V5+, and one Ag1+ atom.
DOI: 10.17188/1190801
title: Materials Data on Rb2VAgSe4 by Materials Project

description: Rb2VAgSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.94 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share edges with two equivalent AgSe4 tetrahedra. All V–Se bond lengths are 2.32 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share edges with two equivalent VSe4 tetrahedra. All Ag–Se bond lengths are 2.64 Å. Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one V5+, and one Ag1+ atom.
DOI: 10.17188/1190802
title: Materials Data on Rb2NbAgS4 by Materials Project

description: Rb2NbAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.51–3.85 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All Nb–S bond lengths are 2.31 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share edges with two equivalent NbS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Nb5+, and one Ag1+ atom.
DOI: 10.17188/1190803
title: Materials Data on Cs2NbAgSe4 by Materials Project

description: Cs2NbAgSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with four equivalent CsSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, edges with six equivalent CsSe8 hexagonal bipyramids, edges with two equivalent AgSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.02 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent CsSe8 hexagonal bipyramids, edges with six equivalent CsSe8 hexagonal bipyramids, and edges with two equivalent AgSe4 tetrahedra. All Nb–Se bond lengths are 2.44 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with eight equivalent CsSe8 hexagonal bipyramids, edges with four equivalent CsSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Ag1+ atom.
DOI: 10.17188/1190804
title: Materials Data on Rb2LiGaF6 by Materials Project

description: Rb2LiGaF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven RbF12 cuboctahedra, faces with three equivalent GaF6 octahedra, and faces with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Rb–F bond distances ranging from 2.92–3.16 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven RbF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with four GaF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Rb–F bond distances ranging from 2.99–3.06 Å. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.07 Å) and three longer (2.21 Å) Li–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Ga–F bond lengths are 1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Ga–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one Li1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ga3+ atom.
DOI: 10.17188/1190805
title: Materials Data on Nd5Ge3 by Materials Project

description: Nd5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to five equivalent Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.04–3.61 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Nd–Ge bond lengths are 3.20 Å. Ge is bonded in a 9-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1190806
title: Materials Data on Er2Te3 by Materials Project

description: Er2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (3.05 Å) and four longer (3.06 Å) Er–Te bond lengths. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (3.06 Å) and two longer (3.08 Å) Er–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms.
DOI: 10.17188/1190807
title: Materials Data on Li2Mg2(SO4)3 by Materials Project

description: Li2Mg2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–38°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S6+ atom.
DOI: 10.17188/1190809
title: Materials Data on Tb2Ge2O7 by Materials Project

description: Tb2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent TbO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.58 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent TbO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom.
DOI: 10.17188/1190810
title: Materials Data on Nd5Ge3 by Materials Project

description: Nd5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.03–3.34 Å. In the second Nd site, Nd is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Nd–Ge bond lengths are 3.04 Å. Ge is bonded to seven Nd atoms to form a mixture of distorted edge and corner-sharing GeNd7 hexagonal pyramids.
DOI: 10.17188/1190811
title: Materials Data on Nd10Se19 by Materials Project

description: Nd10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.04–3.15 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.01–3.17 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.04–3.24 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.86 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Se+1.58- atoms. In the fourth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms.
DOI: 10.17188/1190825
title: Materials Data on Zr2AgPdF11 by Materials Project

description: Zr2PdAgF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share a cornercorner with one AgF8 hexagonal bipyramid, corners with three equivalent PdF6 octahedra, a cornercorner with one ZrF7 pentagonal bipyramid, edges with two equivalent AgF8 hexagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Zr–F bond distances ranging from 1.98–2.19 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids and edges with two equivalent AgF8 hexagonal bipyramids. There are two shorter (2.20 Å) and four longer (2.22 Å) Pd–F bond lengths. Ag1+ is bonded to eight F1- atoms to form AgF8 hexagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, edges with two equivalent PdF6 octahedra, and edges with four equivalent ZrF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.39–2.83 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Pd2+, and one Ag1+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Zr4+ and one Ag1+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Pd2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Ag1+ atom.
DOI: 10.17188/1190826
title: Materials Data on Cs2P3 by Materials Project

description: Cs2P3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight P+0.67- atoms. There are four shorter (3.78 Å) and four longer (3.86 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten P+0.67- atoms. There are a spread of Cs–P bond distances ranging from 3.59–3.82 Å. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two P+0.67- atoms. Both P–P bond lengths are 2.17 Å. In the second P+0.67- site, P+0.67- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent P+0.67- atoms.