cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272841
title: Materials Data on Dy4CdCo by Materials Project

description: Dy4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Dy–Co bond lengths are 2.77 Å. All Dy–Cd bond lengths are 3.44 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 2.75 Å. Both Dy–Cd bond lengths are 3.46 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 3.42 Å. Both Dy–Cd bond lengths are 3.23 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.
DOI: 10.17188/1272842
title: Materials Data on LaTiO3 by Materials Project

description: LaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All La–O bond lengths are 2.80 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1272843
title: Materials Data on Tb4CdCo by Materials Project

description: Tb4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Tb–Co bond lengths are 2.77 Å. Both Tb–Cd bond lengths are 3.47 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Tb–Co bond lengths are 2.78 Å. All Tb–Cd bond lengths are 3.45 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Tb–Co bond lengths are 3.43 Å. Both Tb–Cd bond lengths are 3.25 Å. Co is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.
DOI: 10.17188/1272844
title: Materials Data on KTbO3 by Materials Project

description: KTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TbO6 octahedra. All K–O bond lengths are 3.18 Å. Tb is bonded to six equivalent O atoms to form TbO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.25 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Tb atoms.
DOI: 10.17188/1272845
title: Materials Data on V2Sn(PO4)3 (SG:167) 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: 10.17188/1272846
title: Materials Data on Hg2TeBr3 by Materials Project

description: Hg2TeBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one Te1- and four Br1- atoms to form distorted edge-sharing HgTeBr4 trigonal bipyramids. The Hg–Te bond length is 2.76 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Te1- and three Br1- atoms. The Hg–Te bond length is 2.75 Å. There are a spread of Hg–Br bond distances ranging from 2.74–2.82 Å. Te1- is bonded in a 8-coordinate geometry to two Hg2+, one Te1-, and five Br1- atoms. The Te–Te bond length is 2.84 Å. There are a spread of Te–Br bond distances ranging from 3.74–4.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Hg2+ and one Te1- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te1- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ and two equivalent Te1- atoms.
DOI: 10.17188/1272847
title: Materials Data on Na2PSe3 by Materials Project

description: Na2PSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Na–Se bond distances ranging from 3.06–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.14–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom.
DOI: 10.17188/1272848
title: Materials Data on Rb4P2Se9 by Materials Project

description: Rb4P2Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.68–3.91 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Rb1+, one P4+, and one Se+1.33- atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom.
DOI: 10.17188/1272849
title: Materials Data on Rb3AgSn3Se8 by Materials Project

description: Rb3AgSn3Se8 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.51 Å) and four longer (3.72 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.72 Å. Ag1+ is bonded to four equivalent Se2- atoms to form distorted AgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.83 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one AgSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.67 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+, one Ag1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SeRb2Sn2 trigonal pyramids.
DOI: 10.17188/1272850
title: Materials Data on Cs3PSe4 by Materials Project

description: Cs3PSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.86 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form edge-sharing SeCs5P octahedra.
DOI: 10.17188/1272851
title: Materials Data on K3AgSn3Se8 by Materials Project

description: K3AgSn3Se8 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.58 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.59 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one AgSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SeK2Sn2 trigonal pyramids.
DOI: 10.17188/1272852
title: Materials Data on UFe5Si3 by Materials Project

description: UFe5Si3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Si atoms. All U–Fe bond lengths are 3.06 Å. All U–Si bond lengths are 3.02 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Fe, and four Si atoms. Both Fe–Fe bond lengths are 2.42 Å. There are two shorter (2.28 Å) and two longer (2.42 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 10-coordinate geometry to eight equivalent Fe and six Si atoms. There are two shorter (2.58 Å) and four longer (2.78 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent U, five Fe, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms.
DOI: 10.17188/1272853
title: Materials Data on Al(BH4)3 by Materials Project

description: Al(BH4)3 is Protactinium-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Al(BH4)3 clusters. Al3+ is bonded to six H+0.50+ atoms to form distorted AlH6 pentagonal pyramids that share edges with three BH4 tetrahedra. There is two shorter (1.77 Å) and four longer (1.78 Å) Al–H bond length. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1272854
title: Materials Data on CoBH18Br2(N3F2)2 (SG:14) 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: 10.17188/1272856
title: Materials Data on CoH21C2N6Cl2O5 (SG:19) 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: 10.17188/1272857
title: Materials Data on Ca2MgSi2O7 by Materials Project

description: Ca2MgSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.78 Å. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Mg–O bond lengths are 1.94 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1272858
title: Materials Data on CaZn(SiO3)2 by Materials Project

description: CaZnSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.21 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zn2+, and one Si4+ atom.
DOI: 10.17188/1272859
title: Materials Data on LaEr3 by Materials Project

description: Er3La is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent La atoms to form ErLa4Er8 cuboctahedra that share corners with twelve equivalent ErLa4Er8 cuboctahedra, edges with eight equivalent LaEr12 cuboctahedra, edges with sixteen ErLa4Er8 cuboctahedra, faces with four equivalent LaEr12 cuboctahedra, and faces with fourteen ErLa4Er8 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.59 Å) Er–Er bond lengths. All Er–La bond lengths are 3.58 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent La atoms to form ErLa4Er8 cuboctahedra that share corners with four equivalent ErLa4Er8 cuboctahedra, corners with eight equivalent LaEr12 cuboctahedra, edges with twenty-four ErLa4Er8 cuboctahedra, faces with six equivalent LaEr12 cuboctahedra, and faces with twelve ErLa4Er8 cuboctahedra. All Er–La bond lengths are 3.59 Å. La is bonded to twelve Er atoms to form LaEr12 cuboctahedra that share corners with four equivalent LaEr12 cuboctahedra, corners with eight equivalent ErLa4Er8 cuboctahedra, edges with eight equivalent LaEr12 cuboctahedra, edges with sixteen equivalent ErLa4Er8 cuboctahedra, faces with four equivalent LaEr12 cuboctahedra, and faces with fourteen ErLa4Er8 cuboctahedra.
DOI: 10.17188/1272860
title: Materials Data on FeOF (SG:6) 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: 10.17188/1272861
title: Materials Data on UCr3 by Materials Project

description: UCr3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms. There are a spread of U–Cr bond distances ranging from 2.64–3.11 Å. In the second U site, U is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms. There are a spread of U–Cr bond distances ranging from 2.64–3.11 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to four U and four Cr atoms. All Cr–Cr bond lengths are 2.64 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to six U and eight equivalent Cr atoms. In the third Cr site, Cr is bonded in a 8-coordinate geometry to six U and eight equivalent Cr atoms.
DOI: 10.17188/1272862
title: Materials Data on Mn6OF11 by Materials Project

description: Mn6OF11 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. The Mn–O bond length is 2.01 Å. There are four shorter (2.14 Å) and one longer (2.20 Å) Mn–F bond lengths. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnOF5 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. Both Mn–O bond lengths are 2.04 Å. There are two shorter (2.16 Å) and two longer (2.24 Å) Mn–F bond lengths. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–F bond distances ranging from 2.11–2.17 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms.
DOI: 10.17188/1272863
title: Materials Data on K2SnBr6 by Materials Project

description: K2SnBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent SnBr6 octahedra. All K–Br bond lengths are 3.82 Å. Sn4+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Sn–Br bond lengths are 2.65 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sn4+ atom.