cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280841
title: Materials Data on Nb2PS10 by Materials Project

description: PNb2S10 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one PNb2S10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.66 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.66 Å. P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.05 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to one P5+ and one S+1.20- atom. The S–S bond length is 2.07 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the ninth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one P5+ atom.
DOI: 10.17188/1280842
title: Materials Data on Ce2Mo4O15 (SG:2) 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: 10.17188/1280843
title: Materials Data on LaSiAs3 by Materials Project

description: LaSiAs3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.09–3.23 Å. Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.33–2.39 Å. There are three inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent As+2.33- atoms. There are two shorter (2.98 Å) and two longer (3.04 Å) As–As bond lengths. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three equivalent Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four equivalent La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids.
DOI: 10.17188/1280844
title: Materials Data on NaLiCO3 by Materials Project

description: LiNaCO3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of two medicinal charcoal molecules; one NaCO3 ribbon oriented in the (0, 0, 1) direction; and one Na2Li3O6 framework. In the NaCO3 ribbon, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a single-bond geometry to two equivalent Na1+ and one C4+ atom. In the Na2Li3O6 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.13 Å) Na–O bond lengths. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+ and two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom.
DOI: 10.17188/1280846
title: Materials Data on Nb5P3 by Materials Project

description: Nb5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.48–2.65 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.55–2.76 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.99 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.86 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.45–2.62 Å. In the sixth Nb site, Nb is bonded to five P atoms to form distorted edge-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.58 Å. In the seventh Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.71 Å. In the eighth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.69 Å. In the ninth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.91 Å. In the tenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.87 Å. There are six inequivalent P sites. In the first P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms.
DOI: 10.17188/1280847
title: Materials Data on FePt3 by Materials Project

description: FePt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe2+ is bonded to twelve equivalent Pt+0.67- atoms to form FePt12 cuboctahedra that share corners with twelve equivalent FePt12 cuboctahedra, edges with twenty-four equivalent PtFe4Pt8 cuboctahedra, faces with six equivalent FePt12 cuboctahedra, and faces with twelve equivalent PtFe4Pt8 cuboctahedra. All Fe–Pt bond lengths are 2.74 Å. Pt+0.67- is bonded to four equivalent Fe2+ and eight equivalent Pt+0.67- atoms to form distorted PtFe4Pt8 cuboctahedra that share corners with twelve equivalent PtFe4Pt8 cuboctahedra, edges with eight equivalent FePt12 cuboctahedra, edges with sixteen equivalent PtFe4Pt8 cuboctahedra, faces with four equivalent FePt12 cuboctahedra, and faces with fourteen equivalent PtFe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.74 Å.
DOI: 10.17188/1280848
title: Materials Data on Sr5(InSb3)2 by Materials Project

description: Sr5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with seven equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are one shorter (3.39 Å) and five longer (3.42 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.67- atoms to form SrSb7 pentagonal bipyramids that share corners with nine SrSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two SrSb6 octahedra, and faces with three equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Sr–Sb bond distances ranging from 3.45–3.66 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with six equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are two shorter (3.36 Å) and four longer (3.39 Å) Sr–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent SrSb6 octahedra, and edges with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of In–Sb bond distances ranging from 2.88–3.07 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Sr2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Sr2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å.
DOI: 10.17188/1280849
title: Materials Data on Ga2Fe2Bi2O9 by Materials Project

description: Bi2Fe2Ga2O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ga3+ atom.
DOI: 10.17188/1280850
title: Materials Data on Ti2SCl12 by Materials Project

description: Ti2Cl9SCl3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen SCl3 clusters and eighteen Ti2Cl9 clusters. In each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.00–2.02 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In each Ti2Cl9 cluster, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.21–2.55 Å. In the second Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form distorted face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.21–2.62 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1280851
title: Materials Data on Sr2B8Ru7 by Materials Project

description: Sr2Ru7B8 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to one Sr2+ and ten B+2.25- atoms. The Sr–Sr bond length is 3.32 Å. There are a spread of Sr–B bond distances ranging from 3.14–3.38 Å. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six B+2.25- atoms to form RuB6 octahedra that share corners with four RuB6 octahedra, a cornercorner with one RuB4 trigonal pyramid, edges with three RuB6 octahedra, an edgeedge with one RuB4 trigonal pyramid, and faces with four RuB6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ru–B bond distances ranging from 2.14–2.36 Å. In the second Ru2+ site, Ru2+ is bonded to six B+2.25- atoms to form RuB6 octahedra that share corners with four equivalent RuB6 octahedra, corners with two equivalent RuB4 trigonal pyramids, edges with six RuB6 octahedra, and faces with two equivalent RuB6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ru–B bond distances ranging from 2.15–2.26 Å. In the third Ru2+ site, Ru2+ is bonded to four equivalent B+2.25- atoms to form a mixture of distorted corner and edge-sharing RuB4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–42°. All Ru–B bond lengths are 2.08 Å. There are three inequivalent B+2.25- sites. In the first B+2.25- site, B+2.25- is bonded in a 7-coordinate geometry to two equivalent Sr2+, four Ru2+, and three B+2.25- atoms. There is two shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the second B+2.25- site, B+2.25- is bonded in a 6-coordinate geometry to three equivalent Sr2+, five Ru2+, and one B+2.25- atom. In the third B+2.25- site, B+2.25- is bonded in a 7-coordinate geometry to two equivalent Sr2+, six Ru2+, and one B+2.25- atom. The B–B bond length is 1.85 Å.
DOI: 10.17188/1280852
title: Materials Data on GaFeO3 by Materials Project

description: GaFeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four equivalent GaO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Fe–O bond distances ranging from 1.95–2.41 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent GaO6 octahedra, corners with five FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Ga–O bond distances ranging from 1.91–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to one Fe3+ and three Ga3+ atoms to form distorted OGa3Fe tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with four OGa3Fe tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to three Fe3+ and two equivalent Ga3+ atoms to form distorted OGa2Fe3 square pyramids that share corners with two OGa3Fe tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and edges with four OGa3Fe tetrahedra. In the fourth O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with two equivalent OGa3Fe tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and an edgeedge with one OGa3Fe tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom.
DOI: 10.17188/1280854
title: Materials Data on Na2ZnP2O7 by Materials Project

description: Na2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Na–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1280856
title: Materials Data on AlSeCl7 by Materials Project

description: Al2SeCl11SeCl3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SeCl3 cluster and one Al2SeCl11 ribbon oriented in the (1, 0, 0) direction. In the SeCl3 cluster, Se4+ is bonded in a 4-coordinate geometry to three Cl1- atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the Al2SeCl11 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Se4+ is bonded in a distorted water-like geometry to two Cl1- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Se–Cl bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. The Cl–Cl bond length is 3.82 Å. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one Cl1- atom. The Cl–Cl bond length is 3.62 Å. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. The Cl–Cl bond length is 3.64 Å. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. The Cl–Cl bond length is 3.90 Å. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one Cl1- atom. The Cl–Cl bond length is 3.32 Å. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Cl1- atoms. The Cl–Cl bond length is 3.73 Å. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ atom.
DOI: 10.17188/1280857
title: Materials Data on Fe2TeO5 (SG:14) 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