cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270089
title: Materials Data on KNd(CO3)2 by Materials Project

description: KNd(CO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.98 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Nd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C4+ atom.
DOI: 10.17188/1270091
title: Materials Data on Cu3Se2(ClO3)2 by Materials Project

description: Cu3(SeO3)2Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.59 Å. The Cu–Cl bond length is 2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. The Cu–Cl bond length is 2.87 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.88 Å) Cu–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Cu2+ atoms.
DOI: 10.17188/1270092
title: Materials Data on TiZn(BiO3)2 by Materials Project

description: TiZn(BiO3)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.96 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.90 Å) and four longer (2.10 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra.
DOI: 10.17188/1270093
title: Materials Data on RbInP2O7 by Materials Project

description: RbInP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.45 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms.
DOI: 10.17188/1270094
title: Materials Data on Hg3TeO6 by Materials Project

description: Hg3TeO6 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.53 Å) Hg–O bond lengths. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.98 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Te6+ atom.
DOI: 10.17188/1270095
title: Materials Data on GaN5O14 by Materials Project

description: Ga(NO3)4NO2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two Ga(NO3)4 clusters. In each Ga(NO3)4 cluster, Ga3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one N5+ atom.
DOI: 10.17188/1270097
title: Materials Data on Cs2KNiF6 by Materials Project

description: Cs2KNiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent NiF6 octahedra. All Cs–F bond lengths are 3.23 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.61 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.93 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one K1+, and one Ni3+ atom.
DOI: 10.17188/1270098
title: Materials Data on Cr3O8 (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1270099
title: Materials Data on SbCNCl4O by Materials Project

description: CSbNOCl4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two CSbNOCl4 clusters. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.28 Å. Sb5+ is bonded in an octahedral geometry to one N3-, one O2-, and four Cl1- atoms. The Sb–N bond length is 2.30 Å. The Sb–O bond length is 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. N3- is bonded in a 3-coordinate geometry to two equivalent C4+ and one Sb5+ atom. O2- is bonded in a distorted L-shaped geometry to one C4+ and one Sb5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1270100
title: Materials Data on SrLiBS3 by Materials Project

description: LiSrBS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Li–S bond distances ranging from 2.46–3.10 Å. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.26 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.83 Å) and one longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Li1+, three equivalent Sr2+, and one B3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one B3+ atom.
DOI: 10.17188/1270101
title: Materials Data on Li9S3N by Materials Project

description: Li9S3N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent S2- atoms. The Li–N bond length is 2.08 Å. All Li–S bond lengths are 2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form corner-sharing LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.76 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. S2- is bonded in a distorted q6 geometry to ten Li1+ atoms.
DOI: 10.17188/1270103
title: Materials Data on LiLa2S2O8F3 by Materials Project

description: LiLa2S2O8F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.54 Å) Li–O bond lengths. The Li–F bond length is 2.01 Å. La3+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of La–O bond distances ranging from 2.56–2.76 Å. There are a spread of La–F bond distances ranging from 2.43–2.55 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4F trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent La3+ atoms.
DOI: 10.17188/1270104
title: Materials Data on SrCu(TeO3)2 by Materials Project

description: SrCu(TeO3)2 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.54 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.94 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded to two Sr2+, one Cu2+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr2CuTe tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and one Te4+ atom.
DOI: 10.17188/1270105
title: Materials Data on BaZn2(BO3)2 by Materials Project

description: BaZn2(BO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 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 1.37–1.43 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 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, two equivalent Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom.
DOI: 10.17188/1270106
title: Materials Data on Na(CO)2 by Materials Project

description: Na(CO)2 is Ullmanite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. In the second C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Na and one C atom. In the second O site, O is bonded to three equivalent Na and one C atom to form a mixture of distorted edge and corner-sharing ONa3C trigonal pyramids.
DOI: 10.6084/m9.figshare.13664927
title: Dangelo_et_al_Supplementary_data.zip

description: Supplementary data for phylogenetic analysis fo the paper D'angelo et al. <br>
DOI: 10.17188/1270107
title: Materials Data on MnTl2As2S5 by Materials Project

description: MnTl2As2S5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (3.02 Å) and two longer (3.29 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.50 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+, two equivalent Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent As3+ atoms.
DOI: 10.17188/1270108
title: Materials Data on CuS4BrN4 by Materials Project

description: Cu(NS)4Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules; four copper molecules; and four hydrobromic acid molecules.
DOI: 10.17188/1270109
title: Materials Data on KPO3 by Materials Project

description: KPO3 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 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1270111
title: Materials Data on H12Pd(N5O4)2 by Materials Project

description: PdN2(NH3)4(NO2)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, four ammonia molecules, four nitrous acid molecules, and one palladium molecule.
DOI: 10.17188/1270112
title: Materials Data on InTeClO3 by Materials Project

description: InTeO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeO3Cl sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Cl1- atoms to form InCl2O4 octahedra that share corners with six equivalent TeO5 square pyramids and edges with two equivalent InCl2O4 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) In–Cl bond lengths. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with six equivalent InCl2O4 octahedra and edges with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.92–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Te4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.
DOI: 10.17188/1270113
title: Materials Data on BiO2 by Materials Project

description: BiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.21 Å) and two longer (2.33 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Bi atoms.