cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278928
title: Materials Data on K5Th(PS4)3 by Materials Project

description: K5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.81 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.72 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.55 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.51 Å. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.89–3.21 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.01 Å) and three longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Th4+, and one P5+ atom.
DOI: 10.17188/1278929
title: Materials Data on SbN6Cl by Materials Project

description: N2SbN4Cl crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight nitrogen molecules and two SbN4Cl ribbons oriented in the (-1, 1, 0) direction. In each SbN4Cl ribbon, Sb3+ is bonded in a 4-coordinate geometry to three N+0.33- and one Cl1- atom. There are a spread of Sb–N bond distances ranging from 2.17–2.72 Å. The Sb–Cl bond length is 2.45 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.15 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.23 Å. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Sb3+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a water-like geometry to one Sb3+ and one N+0.33- atom. The N–N bond length is 1.18 Å. Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1278930
title: Materials Data on Cu6Hg3(AsS3)4 by Materials Project

description: Cu6Hg3(AsS3)4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.39 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.62 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra. In the third S2- site, S2- is bonded to one Cu1+, two equivalent Hg2+, and one As3+ atom to form distorted corner-sharing SCuHg2As tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra.
DOI: 10.17188/1278931
title: Materials Data on YbFeGe by Materials Project

description: YbFeGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to six equivalent Fe and five equivalent Ge atoms. There are a spread of Yb–Fe bond distances ranging from 2.89–3.60 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.08 Å. Fe is bonded in a 3-coordinate geometry to six equivalent Yb, two equivalent Fe, and three equivalent Ge atoms. Both Fe–Fe bond lengths are 2.49 Å. There are two shorter (2.40 Å) and one longer (2.42 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Yb, three equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.73 Å.
DOI: 10.17188/1278932
title: Materials Data on KEuPSe4 by Materials Project

description: KEuPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.66 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.14–3.66 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.25 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+, one Eu2+, and one P5+ atom to form distorted corner-sharing SeK3EuP trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Eu2+, and one P5+ atom.
DOI: 10.17188/1278933
title: Materials Data on Sr(AlCl4)2 by Materials Project

description: Sr(AlCl4)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Sr(AlCl4)2 sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are six shorter (3.09 Å) and two longer (3.13 Å) Sr–Cl bond lengths. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sr2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom.
DOI: 10.17188/1278934
title: Materials Data on KEuPS4 by Materials Project

description: KEuPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.56 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.44 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+, one Eu2+, and one P5+ atom to form distorted corner-sharing SK3EuP trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Eu2+, and one P5+ atom.
DOI: 10.17188/1278935
title: Materials Data on Cs5Sb8 by Materials Project

description: Cs5Sb8 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.93–4.39 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.80–4.24 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.32 Å. There are eight inequivalent Sb+0.62- sites. In the first Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. There are one shorter (2.81 Å) and one longer (2.94 Å) Sb–Sb bond lengths. In the second Sb+0.62- site, Sb+0.62- is bonded in a 8-coordinate geometry to six Cs1+ and two Sb+0.62- atoms. The Sb–Sb bond length is 2.89 Å. In the third Sb+0.62- site, Sb+0.62- is bonded in a 8-coordinate geometry to six Cs1+ and two Sb+0.62- atoms. There are one shorter (2.86 Å) and one longer (2.89 Å) Sb–Sb bond lengths. In the fourth Sb+0.62- site, Sb+0.62- is bonded in a 6-coordinate geometry to three Cs1+ and three Sb+0.62- atoms. There are two shorter (2.84 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the fifth Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. In the sixth Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to four Cs1+ and three Sb+0.62- atoms. In the seventh Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. The Sb–Sb bond length is 2.86 Å. In the eighth Sb+0.62- site, Sb+0.62- is bonded in a 6-coordinate geometry to three Cs1+ and three Sb+0.62- atoms. The Sb–Sb bond length is 2.95 Å.
DOI: 10.17188/1278936
title: Materials Data on Eu2Ge2Se5 by Materials Project

description: Eu2Ge2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.14–3.58 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.05–3.64 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.44 Å. In the second Ge3+ site, Ge3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.40–2.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Eu2+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Eu2+ and two equivalent Ge3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Eu2+ and one Ge3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Eu2+ and one Ge3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Eu2+ and one Ge3+ atom.
DOI: 10.17188/1278937
title: Materials Data on In4SnSe4 by Materials Project

description: Sn(InSe)4 is Hittorf-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight 7440-31-5 molecules and one InSe framework. In the InSe framework, there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.65–2.72 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.72 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In+1.50+ atoms.
DOI: 10.17188/1278938
title: Materials Data on SnSe by Materials Project

description: SnSe crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SnSe sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.76 Å) and two longer (3.06 Å) Sn–Se bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to four equivalent Sn2+ atoms.
DOI: 10.17188/1278939
title: Materials Data on GeTe by Materials Project

description: GeTe crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of four GeTe ribbons oriented in the (1, 0, 0) direction. Ge2+ is bonded in a 4-coordinate geometry to three equivalent Te2- atoms. There are two shorter (2.78 Å) and one longer (2.86 Å) Ge–Te bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms.
DOI: 10.17188/1278940
title: Materials Data on V3Pb5ClO12 by Materials Project

description: Pb5(VO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.01 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.67 Å. Both Pb–Cl bond lengths are 3.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.
DOI: 10.17188/1278941
title: Materials Data on K3TiCl6 by Materials Project

description: K3TiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.03–3.33 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.59 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.75 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.31–2.50 Å. In the second Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.34 Å) Ti–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded to four K1+ atoms to form distorted corner-sharing ClK4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the sixth Cl1- site, Cl1- is bonded to three K1+ and one Ti3+ atom to form distorted corner-sharing ClK3Ti tetrahedra.
DOI: 10.17188/1278942
title: Materials Data on K2EuSiSe5 by Materials Project

description: K2EuSiSe5 crystallizes in the monoclinic P2_1/c 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 Se+1.80- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.90 Å. In the second K1+ site, K1+ is bonded to seven Se+1.80- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with four equivalent SiSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, and an edgeedge with one SiSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.23–3.53 Å. Eu3+ is bonded in a 9-coordinate geometry to nine Se+1.80- atoms. There are a spread of Eu–Se bond distances ranging from 3.11–3.54 Å. Si4+ is bonded to four Se+1.80- atoms to form SiSe4 tetrahedra that share corners with four equivalent KSe7 pentagonal bipyramids and an edgeedge with one KSe7 pentagonal bipyramid. There are a spread of Si–Se bond distances ranging from 2.28–2.34 Å. There are five inequivalent Se+1.80- sites. In the first Se+1.80- site, Se+1.80- is bonded in a 6-coordinate geometry to three K1+, two equivalent Eu3+, and one Si4+ atom. In the second Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four K1+, one Eu3+, one Si4+, and one Se+1.80- atom. The Se–Se bond length is 2.52 Å. In the third Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to one K1+, three equivalent Eu3+, one Si4+, and one Se+1.80- atom. The Se–Se bond length is 2.98 Å. In the fourth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to six K1+ and one Si4+ atom. In the fifth Se+1.80- site, Se+1.80- is bonded in a 6-coordinate geometry to one K1+, three equivalent Eu3+, and two Se+1.80- atoms.
DOI: 10.17188/1278943
title: Materials Data on Cu7Hg6 by Materials Project

description: Cu7Hg6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to six Cu and three Hg atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.58 Å. There are one shorter (2.51 Å) and two longer (2.89 Å) Cu–Hg bond lengths. In the second Cu site, Cu is bonded in a cuboctahedral geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.54 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to six Cu and three Hg atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Cu–Cu bond lengths. There are two shorter (2.77 Å) and one longer (2.79 Å) Cu–Hg bond lengths. In the fourth Cu site, Cu is bonded in a 6-coordinate geometry to six Cu atoms. Both Cu–Cu bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five Hg atoms. There are one shorter (2.50 Å) and two longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Hg bond distances ranging from 2.79–2.92 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Cu and six Hg atoms. There are three shorter (2.76 Å) and three longer (2.96 Å) Cu–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to three Cu and two Hg atoms. There are one shorter (2.90 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two Cu and four Hg atoms. Both Hg–Hg bond lengths are 3.14 Å. In the third Hg site, Hg is bonded in a 1-coordinate geometry to five Cu and four Hg atoms.
DOI: 10.17188/1278944
title: Materials Data on K2EuGeSe5 by Materials Project

description: K2EuGeSe5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to eight Se+1.80- atoms. There are a spread of K–Se bond distances ranging from 3.30–4.07 Å. In the second K1+ site, K1+ is bonded to seven Se+1.80- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with four equivalent GeSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, and an edgeedge with one GeSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.22–3.51 Å. Eu3+ is bonded in a 9-coordinate geometry to nine Se+1.80- atoms. There are a spread of Eu–Se bond distances ranging from 3.12–3.50 Å. Ge4+ is bonded to four Se+1.80- atoms to form GeSe4 tetrahedra that share corners with four equivalent KSe7 pentagonal bipyramids and an edgeedge with one KSe7 pentagonal bipyramid. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. There are five inequivalent Se+1.80- sites. In the first Se+1.80- site, Se+1.80- is bonded in a 6-coordinate geometry to one K1+, three equivalent Eu3+, and two Se+1.80- atoms. There are one shorter (2.52 Å) and one longer (2.93 Å) Se–Se bond lengths. In the second Se+1.80- site, Se+1.80- is bonded in a 5-coordinate geometry to three K1+, two equivalent Eu3+, and one Ge4+ atom. In the third Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to one K1+, three equivalent Eu3+, one Ge4+, and one Se+1.80- atom. In the fourth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four K1+, one Eu3+, one Ge4+, and one Se+1.80- atom. In the fifth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to six K1+ and one Ge4+ atom.
DOI: 10.17188/1278946
title: Materials Data on Cs2TlFeF6 (SG:225) 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