cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201948
title: Materials Data on W3Br8 by Materials Project

description: W3Br8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.59–2.61 Å. In the second W+2.67+ site, W+2.67+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.68 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one W+2.67+ atom. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.86 Å. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.82 Å. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.98 Å. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to six Br1- atoms. There are one shorter (2.42 Å) and one longer (3.10 Å) Br–Br bond lengths. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.67+ and one Br1- atom.
DOI: 10.17188/1201949
title: Materials Data on Li6Si2O7 by Materials Project

description: Li6Si2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 trigonal bipyramid, and edges with three equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one SiO4 tetrahedra, edges with two equivalent LiO4 trigonal pyramids, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four equivalent LiO5 trigonal bipyramids, corners with eight equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1201950
title: Materials Data on Co(BW)3 by Materials Project

description: W3CoB3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.49 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of W–B bond distances ranging from 2.32–2.52 Å. Co2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven W+2.33+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six W+2.33+, two equivalent Co2+, and one B3- atom.
DOI: 10.17188/1201951
title: Materials Data on V3AsC by Materials Project

description: V3AsC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both V–C bond lengths are 2.06 Å. There are two shorter (2.56 Å) and one longer (2.59 Å) V–As bond lengths. In the second V+2.33+ site, V+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both V–C bond lengths are 1.98 Å. Both V–As bond lengths are 2.53 Å. C4- is bonded to six V+2.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 27°. As3- is bonded in a 8-coordinate geometry to eight V+2.33+ atoms.
DOI: 10.17188/1201952
title: Materials Data on RhCl3 by Materials Project

description: RhCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one RhCl3 sheet oriented in the (0, 0, 1) direction. Rh3+ is bonded to six Cl1- atoms to form edge-sharing RhCl6 octahedra. All Rh–Cl bond lengths are 2.37 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Rh3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Rh3+ atoms.
DOI: 10.17188/1201953
title: Materials Data on Nb3Br8 by Materials Project

description: Nb3Br8 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Nb3Br8 sheets oriented in the (0, 0, 1) direction. Nb+2.67+ is bonded to six Br1- atoms to form distorted edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.59–2.84 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ atoms.
DOI: 10.17188/1201954
title: Materials Data on Nb3I8 by Materials Project

description: Nb3I8 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Nb3I8 sheets oriented in the (0, 0, 1) direction. Nb+2.67+ is bonded to six I1- atoms to form distorted edge-sharing NbI6 octahedra. There are a spread of Nb–I bond distances ranging from 2.77–3.07 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Nb+2.67+ atoms.
DOI: 10.17188/1201955
title: Materials Data on H5IO6 by Materials Project

description: H5IO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two H5IO6 ribbons oriented in the (1, 0, 1) direction. there are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two H and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.92 Å. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1201956
title: Materials Data on NClO6 by Materials Project

description: NO2ClO4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules and four ClO4 clusters. In each ClO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1201957
title: Materials Data on U(BiO3)2 by Materials Project

description: Bi2UO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.01 Å) and six longer (2.32 Å) U–O bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent U6+ and one Bi3+ atom.
DOI: 10.17188/1201958
title: Materials Data on Cd2AsCl2 by Materials Project

description: Cd2AsCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As2- and four Cl1- atoms to form distorted CdAsCl4 trigonal bipyramids that share a cornercorner with one AsCd3As tetrahedra, corners with four equivalent CdAsCl4 trigonal bipyramids, and an edgeedge with one CdAsCl4 trigonal bipyramid. The Cd–As bond length is 2.59 Å. There are a spread of Cd–Cl bond distances ranging from 2.51–3.08 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to two equivalent As2- and two Cl1- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Cd–As bond lengths. There are one shorter (2.69 Å) and one longer (2.79 Å) Cd–Cl bond lengths. As2- is bonded to three Cd2+ and one As2- atom to form AsCd3As tetrahedra that share corners with two equivalent AsCd3As tetrahedra, corners with five equivalent ClCd4 tetrahedra, and a cornercorner with one CdAsCl4 trigonal bipyramid. The As–As bond length is 2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded to four Cd2+ atoms to form distorted ClCd4 tetrahedra that share corners with four equivalent ClCd4 tetrahedra, corners with five equivalent AsCd3As tetrahedra, and an edgeedge with one ClCd4 tetrahedra.
DOI: 10.17188/1201959
title: Materials Data on Hg(Mo3Cl7)2 by Materials Project

description: Hg(Mo3Cl7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one HgCl6 octahedra and edges with four equivalent MoCl5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent MoCl5 square pyramids. All Hg–Cl bond lengths are 2.74 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.
DOI: 10.17188/1201960
title: Materials Data on HoAg by Materials Project

description: HoAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ho–Ag bond lengths are 3.14 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1201961
title: Materials Data on TcCl4 by Materials Project

description: TcCl4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TcCl4 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded to six Cl1- atoms to form edge-sharing TcCl6 octahedra. There are a spread of Tc–Cl bond distances ranging from 2.26–2.51 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Tc4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Tc4+ atoms.
DOI: 10.17188/1201962
title: Materials Data on XeIF7 by Materials Project

description: XeF2IF5 is Heusler-derived structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four IF5 clusters and four XeF2 clusters. In each IF5 cluster, I is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.87 Å) and four longer (1.93 Å) I–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1201963
title: Materials Data on CsReBr4 by Materials Project

description: CsReBr4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.78–4.01 Å. Re3+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Re–Br bond distances ranging from 2.49–2.51 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom.
DOI: 10.17188/1201964
title: Materials Data on TiBr2 by Materials Project

description: TiBr2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiBr2 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded to six equivalent Br1- atoms to form edge-sharing TiBr6 octahedra. All Ti–Br bond lengths are 2.63 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Ti2+ atoms.
DOI: 10.17188/1201965
title: Materials Data on SbAs2Cl13 by Materials Project

description: SbCl6AsCl3AsCl4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four trichloroarsine molecules, four AsCl4 clusters, and four SbCl6 clusters. In each AsCl4 cluster, As5+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.10 Å) and two longer (2.11 Å) As–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.41 Å) and two longer (2.43 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1201966
title: Materials Data on NbPCl10 by Materials Project

description: NbCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two NbCl6 clusters. In one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.39 Å) Nb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1201967
title: Materials Data on TaPCl10 by Materials Project

description: TaCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two TaCl6 clusters. In one of the TaCl6 clusters, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In one of the TaCl6 clusters, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1201969
title: Materials Data on BaTi5O11 by Materials Project

description: BaTi5O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.39 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.80–2.28 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms.
DOI: 10.17188/1201970
title: Materials Data on SrBe3O4 by Materials Project

description: SrBe3O4 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.67 Å) and six longer (2.72 Å) Sr–O bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Be–O bond lengths are 1.54 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Be–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sr2+ and three Be2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two equivalent Be2+ atoms.