cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264500
title: Materials Data on Hg3(ClO)2 by Materials Project

description: Hg3O2Cl2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.52 Å. There are a spread of Hg–Cl bond distances ranging from 2.77–3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.88 Å. There are a spread of Hg–Cl bond distances ranging from 3.08–3.27 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.16–2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.28 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.83 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.16 Å) and one longer (2.62 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.42–3.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.
DOI: 10.17188/1264501
title: Materials Data on BaMnSnS4 by Materials Project

description: BaMnSnS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.32 Å) Ba–S bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.45 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.46 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and an edgeedge with one MnS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.44 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and an edgeedge with one MnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.44 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom.
DOI: 10.17188/1264654
title: Materials Data on SrAlF5 by Materials Project

description: SrAlF5 crystallizes in the tetragonal I4 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 F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.81 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.79–1.83 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.79–1.83 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There is four shorter (1.81 Å) and two longer (1.82 Å) Al–F bond length. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Al3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom.
DOI: 10.17188/1264655
title: Materials Data on RbCdC3(SN)3 by Materials Project

description: RbCdC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to three N3- and five S2- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.36 Å. There are a spread of Rb–S bond distances ranging from 3.56–3.78 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.32 Å) and two longer (2.35 Å) Cd–N bond lengths. Both Cd–S bond lengths are 2.78 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to two equivalent N3- and four S2- atoms. Both Cd–N bond lengths are 2.33 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) Cd–S bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom.
DOI: 10.17188/1264656
title: Materials Data on Sb(S8I)3 by Materials Project

description: Sb(S)24(I)3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three antimony molecules, nine hydriodic acid molecules, and nine octasulfur molecules.
DOI: 10.17188/1264657
title: Materials Data on Ba(BO2)2 by Materials Project

description: BaB2O4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.72 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1264658
title: Materials Data on Nb4As3 by Materials Project

description: Nb4As3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded to six As3- atoms to form NbAs6 octahedra that share corners with six NbAs6 octahedra, corners with five equivalent NbAs5 square pyramids, corners with two equivalent NbAs5 trigonal bipyramids, edges with two equivalent NbAs6 octahedra, edges with three equivalent NbAs5 trigonal bipyramids, faces with two NbAs6 octahedra, and a faceface with one NbAs5 square pyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Nb–As bond distances ranging from 2.57–2.79 Å. In the second Nb+2.25+ site, Nb+2.25+ is bonded to five As3- atoms to form NbAs5 square pyramids that share corners with five equivalent NbAs6 octahedra, a cornercorner with one NbAs5 square pyramid, corners with six equivalent NbAs5 trigonal bipyramids, edges with two equivalent NbAs6 octahedra, edges with two equivalent NbAs5 square pyramids, edges with two equivalent NbAs5 trigonal bipyramids, and a faceface with one NbAs6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Nb–As bond distances ranging from 2.60–2.67 Å. In the third Nb+2.25+ site, Nb+2.25+ is bonded to five As3- atoms to form distorted NbAs5 trigonal bipyramids that share corners with four NbAs6 octahedra, corners with six equivalent NbAs5 square pyramids, edges with three equivalent NbAs6 octahedra, edges with two equivalent NbAs5 square pyramids, and edges with four equivalent NbAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Nb–As bond distances ranging from 2.66–2.73 Å. In the fourth Nb+2.25+ site, Nb+2.25+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.67 Å) and two longer (2.76 Å) Nb–As bond lengths. In the fifth Nb+2.25+ site, Nb+2.25+ is bonded to six As3- atoms to form NbAs6 octahedra that share corners with eight equivalent NbAs6 octahedra, corners with four equivalent NbAs5 trigonal bipyramids, edges with two equivalent NbAs6 octahedra, edges with four equivalent NbAs5 square pyramids, and faces with two equivalent NbAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Nb–As bond distances ranging from 2.59–2.73 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Nb+2.25+ atoms. In the third As3- site, As3- is bonded to six Nb+2.25+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Nb+2.25+ atoms.
DOI: 10.17188/1264659
title: Materials Data on Cu7As6Se13 by Materials Project

description: Cu7As6Se13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cu+1.71+ sites. In the first Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. In the second Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. In the third Cu+1.71+ site, Cu+1.71+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.48 Å) and three longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded to four Se2- atoms to form distorted AsSe4 trigonal pyramids that share corners with six CuSe4 tetrahedra and corners with two equivalent AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.41–3.05 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.44–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.71+ and two equivalent As+2.33+ atoms to form distorted corner-sharing SeCu2As2 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.71+ and two As+2.33+ atoms. In the third Se2- site, Se2- is bonded to three Cu+1.71+ and one As+2.33+ atom to form distorted corner-sharing SeCu3As tetrahedra. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cu+1.71+ and two As+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cu+1.71+ atoms.
DOI: 10.17188/1264660
title: Materials Data on BS2 by Materials Project

description: BS2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two octaboron hexadecasulfide molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There are a spread of B–S bond distances ranging from 1.80–1.82 Å. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the third S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1264661
title: Materials Data on Ti7Cl16 by Materials Project

description: Ti7Cl16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.45 Å) and four longer (2.52 Å) Ti–Cl bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.66 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti+2.29+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms.
DOI: 10.17188/1264662
title: Materials Data on Ti7Br16 by Materials Project

description: Ti7Br16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form edge-sharing TiBr6 octahedra. There are two shorter (2.60 Å) and four longer (2.68 Å) Ti–Br bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form distorted edge-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.86 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form distorted edge-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.50–2.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti+2.29+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms.
DOI: 10.17188/1264664
title: Materials Data on SeCl4 by Materials Project

description: SeCl4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SeCl4 clusters. there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.22–2.80 Å. In the second Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.21–2.84 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Se4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Se4+ atoms.