cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203570
title: Materials Data on La3Br6N by Materials Project

description: La3NBr6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) La–N bond lengths. There are a spread of La–Br bond distances ranging from 2.99–3.42 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and six Br1- atoms. The La–N bond length is 2.37 Å. There are a spread of La–Br bond distances ranging from 2.96–3.34 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Br1- atoms. The La–N bond length is 2.29 Å. There are a spread of La–Br bond distances ranging from 2.97–3.43 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with three equivalent BrLa4 tetrahedra, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one BrLa4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with three equivalent NLa4 tetrahedra, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one BrLa4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms.
DOI: 10.17188/1203572
title: Materials Data on BaCuN by Materials Project

description: BaCuN crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.87 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–3.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.89 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–68°. In the second N3- site, N3- is bonded to four Ba2+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.
DOI: 10.17188/1203573
title: Materials Data on V3As by Materials Project

description: V3As crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent As atoms. Both V–V bond lengths are 2.37 Å. All V–As bond lengths are 2.65 Å. As is bonded to twelve equivalent V atoms to form a mixture of face and edge-sharing AsV12 cuboctahedra.
DOI: 10.17188/1203575
title: Materials Data on KNO2 by Materials Project

description: KNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N3+ atom.
DOI: 10.17188/1203576
title: Materials Data on TbCd2F8 by Materials Project

description: TbCd2F8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.21 Å) and four longer (2.40 Å) Tb–F bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cd–F bond distances ranging from 2.17–2.39 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cd–F bond distances ranging from 2.17–2.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb4+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb4+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Tb4+ and two Cd2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Tb4+ and two Cd2+ atoms.
DOI: 10.17188/1203577
title: Materials Data on P4(S2O)3 by Materials Project

description: P4(S2O)3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two P4(S2O)3 clusters. there are three inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to two S2- and two O2- atoms to form distorted corner-sharing PS2O2 tetrahedra. There is one shorter (1.89 Å) and one longer (2.09 Å) P–S bond length. Both P–O bond lengths are 1.64 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.14 Å. In the third P+4.50+ site, P+4.50+ is bonded to two S2- and two equivalent O2- atoms to form distorted corner-sharing PS2O2 tetrahedra. There is one shorter (1.89 Å) and one longer (2.08 Å) P–S bond length. Both P–O bond lengths are 1.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P+4.50+ atoms.
DOI: 10.6084/m9.figshare.13661675
title: D.stirtoni

description: Dromornis stirtoni endocasts used for the generation of 2D images presented.
DOI: 10.6084/m9.figshare.13661678
title: Lm Endocasts

description: Galloansere endocasts that were landmarked.
DOI: 10.6084/m9.figshare.13661678.v1
title: Lm Endocasts

description: Galloansere endocasts that were landmarked.
DOI: 10.6084/m9.figshare.13661693
title: ReadMe.txt

description: Description of accompanying scripts and supporting data files.
DOI: 10.6084/m9.figshare.13661669.v1
title: D.murrayi

description: Dromornis murrayi endocasts used to construct the single 3D endocast model.
DOI: 10.17188/1203579
title: Materials Data on BaMnSb2 by Materials Project

description: BaMnSb2 crystallizes in the tetragonal I4/mmm 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 Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. Mn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Ba bond lengths are 3.62 Å. All Sb–Mn bond lengths are 2.75 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Mn bond lengths are 2.75 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms.
DOI: 10.6084/m9.figshare.13661669
title: D.murrayi

description: Dromornis murrayi endocasts used to construct the single 3D endocast model.
DOI: 10.6084/m9.figshare.13661675.v1
title: D.stirtoni

description: Dromornis stirtoni endocasts used for the generation of 2D images presented.
DOI: 10.6084/m9.figshare.13661693.v1
title: ReadMe.txt

description: Description of accompanying scripts and supporting data files.
DOI: 10.17188/1203580
title: Materials Data on SrMnBi2 by Materials Project

description: SrMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. All Bi–Sr bond lengths are 3.52 Å. All Bi–Mn bond lengths are 2.85 Å.
DOI: 10.6084/m9.figshare.13661687
title: Working Directory (WD)

description: Working Directory including R scripts and supporting data files.
DOI: 10.17188/1203581
title: Materials Data on Ca(MgBi)2 by Materials Project

description: CaMg2Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Bi atoms to form CaBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent CaBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Ca–Bi bond lengths are 3.33 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent CaBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent CaBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.96 Å) and one longer (3.01 Å) Mg–Bi bond lengths. Bi is bonded to three equivalent Ca and four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing BiCa3Mg4 pentagonal bipyramids.
DOI: 10.17188/1203582
title: Materials Data on Ba(MgBi)2 by Materials Project

description: Ba(MgBi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded to six equivalent Bi atoms to form BaBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent BaBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Ba–Bi bond lengths are 3.60 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent BaBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent BaBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. All Mg–Bi bond lengths are 3.00 Å. Bi is bonded to three equivalent Ba and four equivalent Mg atoms to form a mixture of distorted corner and edge-sharing BiBa3Mg4 pentagonal bipyramids.
DOI: 10.17188/1203583
title: Materials Data on Gd3Ga5O12 by Materials Project

description: Gd3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.52 Å) Gd–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.03 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Ga–O bond lengths are 1.87 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ga3+ atoms.
DOI: 10.17188/1203584
title: Materials Data on Li2Ga by Materials Project

description: Li2Ga crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2Ga sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted water-like geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.75 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four equivalent Ga atoms. There are two shorter (2.67 Å) and two longer (2.82 Å) Li–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six Li atoms.
DOI: 10.17188/1203585
title: Materials Data on V4Cu3S8 by Materials Project

description: V4Cu3S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.44 Å. In the second V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form distorted edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.53 Å. In the third V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form distorted edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.52 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.25+ and one Cu1+ atom to form distorted corner-sharing SV3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.25+ and two Cu1+ atoms. In the third S2- site, S2- is bonded to three V+3.25+ and one Cu1+ atom to form distorted corner-sharing SV3Cu trigonal pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three V+3.25+ and three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.25+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.25+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1203586
title: Materials Data on Tl4PbI6 by Materials Project

description: Tl4PbI6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Tl–I bond distances ranging from 3.42–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.00 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are two shorter (3.25 Å) and four longer (3.28 Å) Pb–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Pb2+ atom.
DOI: 10.17188/1203587
title: Materials Data on Cd2Ge7O16 by Materials Project

description: Cd2Ge7O16 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.55 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.88–1.96 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ge–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Ge4+ atoms.
DOI: 10.17188/1203588
title: Materials Data on Te4P2O13 by Materials Project

description: Te4P2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.14 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.79 Å. In the third Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.45 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.94 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms.
DOI: 10.17188/1203589
title: Materials Data on Cs2PtCl4 by Materials Project

description: Cs2PtCl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.60 Å) and four longer (3.61 Å) Cs–Cl bond lengths. Pt2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Pt–Cl bond lengths are 2.33 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Pt2+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Pt square pyramids. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Pt2+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Pt square pyramids.