cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301388
title: Materials Data on Li3V(BO3)2 by Materials Project

description: Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with three equivalent VO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one VO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with two equivalent OLi4B trigonal bipyramids and an edgeedge with one OLi2VB trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form distorted OLi2VB trigonal pyramids that share corners with two equivalent OLi4B trigonal bipyramids, an edgeedge with one OLi2VB tetrahedra, and an edgeedge with one OLi4B trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted OLi4B trigonal bipyramids that share corners with two equivalent OLi2VB tetrahedra, corners with two equivalent OLi2VB trigonal pyramids, an edgeedge with one OLi4B trigonal bipyramid, and an edgeedge with one OLi2VB trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom.
DOI: 10.17188/1301389
title: Materials Data on Li3V(BO3)2 by Materials Project

description: Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent VO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.07 Å. V3+ is bonded to seven O2- atoms to form VO7 pentagonal bipyramids that share corners with four equivalent LiO4 tetrahedra and an edgeedge with one VO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 2.10–2.28 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom.
DOI: 10.17188/1301391
title: Materials Data on SrSc2O4 by Materials Project

description: SrSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Sr–O bond lengths. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Sc–O bond distances ranging from 2.04–2.22 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.05–2.26 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sc3+ atoms. In the seventh O2- site, O2- is bonded in a distorted square co-planar geometry to four Sc3+ atoms.
DOI: 10.17188/1301393
title: Materials Data on Ho2WO6 by Materials Project

description: Ho2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.78 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.44 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.74 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.60 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.87–2.15 Å. In the second W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.92–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ho3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ho3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ho3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom.
DOI: 10.17188/1301394
title: Materials Data on Ga2WO6 by Materials Project

description: WGa2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.45 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.08 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two Ga3+ atoms.
DOI: 10.17188/1301395
title: Materials Data on Li6Cr(BO3)3 by Materials Project

description: Li6Cr(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.81–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.38 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.93 Å. Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.44 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Cr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom.
DOI: 10.17188/1301397
title: Materials Data on Li3CrO4 by Materials Project

description: Li3CrO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Cr–O bond distances ranging from 1.77–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 5–16°.
DOI: 10.17188/1301398
title: Materials Data on NbCrO4 by Materials Project

description: CrNbO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with six equivalent CrO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–O bond distances ranging from 1.94–2.12 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1301400
title: Materials Data on MnH4(SO5)2 by Materials Project

description: MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. All Mn–O bond lengths are 1.96 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1301401
title: Materials Data on MnH4(SO5)2 by Materials Project

description: MnH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MnH4(SO5)2 sheet oriented in the (0, 1, 0) direction. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1301402
title: Materials Data on Na2CoAsCO7 by Materials Project

description: Na2CoCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.16 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Co3+, and one As5+ atom.
DOI: 10.17188/1301403
title: Materials Data on BeCrO4 by Materials Project

description: BeCrO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BeCrO4 sheets oriented in the (1, 0, 0) direction. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) Be–O bond length. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one Cr6+ atom.