cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283658
title: Materials Data on La10Ga5Br4 by Materials Project

description: La10Br4Ga5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to five Ga atoms to form a mixture of distorted edge and corner-sharing LaGa5 trigonal bipyramids. There are a spread of La–Ga bond distances ranging from 3.28–3.41 Å. In the second La site, La is bonded in a 8-coordinate geometry to three equivalent Ga and five Br atoms. There are one shorter (3.13 Å) and two longer (3.17 Å) La–Ga bond lengths. There are a spread of La–Br bond distances ranging from 3.10–3.52 Å. In the third La site, La is bonded in a 6-coordinate geometry to five Ga and one Br atom. There are one shorter (3.13 Å) and four longer (3.31 Å) La–Ga bond lengths. The La–Br bond length is 3.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.84 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded to five La atoms to form corner-sharing BrLa5 square pyramids. In the second Br site, Br is bonded in a 6-coordinate geometry to six equivalent La atoms.
DOI: 10.17188/1283659
title: Materials Data on PtCl4 by Materials Project

description: PtCl4 is Silicon tetrafluoride-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of twenty-four platinum(iv) chloride molecules. Pt4+ is bonded in a tetrahedral geometry to four Cl1- atoms. All Pt–Cl bond lengths are 2.27 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1283662
title: Materials Data on BiPtPb3 by Materials Project

description: PtPb3Bi crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pt is bonded in a 2-coordinate geometry to one Pt, six Pb, and two equivalent Bi atoms. The Pt–Pt bond length is 2.87 Å. There are two shorter (3.01 Å) and four longer (3.05 Å) Pt–Pb bond lengths. Both Pt–Bi bond lengths are 2.87 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to one Pt, six Pb, and three equivalent Bi atoms. There are four shorter (3.51 Å) and two longer (3.60 Å) Pb–Pb bond lengths. There are two shorter (3.48 Å) and one longer (3.49 Å) Pb–Bi bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Pt and four equivalent Pb atoms. Bi is bonded in a 2-coordinate geometry to two equivalent Pt and six equivalent Pb atoms.
DOI: 10.17188/1283663
title: Materials Data on CaZn3 by Materials Project

description: CaZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 2.44 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Zn atoms. There are a spread of Ca–Zn bond distances ranging from 2.87–3.44 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to two equivalent Ca and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ca and six Zn atoms. All Zn–Zn bond lengths are 2.82 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and four Zn atoms. In the fourth Zn site, Zn is bonded in a linear geometry to two equivalent Ca and six equivalent Zn atoms.
DOI: 10.17188/1283664
title: Materials Data on Ce5Ir4 by Materials Project

description: Ce5Ir4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.89–3.33 Å. In the second Ce site, Ce is bonded to six Ir atoms to form distorted corner-sharing CeIr6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Ir bond distances ranging from 2.74–3.21 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.81–3.02 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to eight Ce and one Ir atom. The Ir–Ir bond length is 2.80 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Ir site, Ir is bonded in a 9-coordinate geometry to eight Ce and one Ir atom.
DOI: 10.17188/1283666
title: Materials Data on In4Au9 by Materials Project

description: Au9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 5-coordinate geometry to four Au1- and five In+2.25+ atoms. There are a spread of Au–Au bond distances ranging from 2.85–3.22 Å. There are a spread of Au–In bond distances ranging from 2.87–3.02 Å. In the second Au1- site, Au1- is bonded in a 4-coordinate geometry to seven Au1- and six In+2.25+ atoms. There are one shorter (2.80 Å) and two longer (3.08 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.91–3.26 Å. In the third Au1- site, Au1- is bonded in a 7-coordinate geometry to nine Au1- and four equivalent In+2.25+ atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.12 Å. All Au–In bond lengths are 3.18 Å. In the fourth Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Au1- and six In+2.25+ atoms. All Au–In bond lengths are 2.99 Å. In the fifth Au1- site, Au1- is bonded in a 3-coordinate geometry to three equivalent Au1- and three equivalent In+2.25+ atoms. All Au–In bond lengths are 2.94 Å. In the sixth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Au1- and three equivalent In+2.25+ atoms. All Au–In bond lengths are 2.87 Å. There are two inequivalent In+2.25+ sites. In the first In+2.25+ site, In+2.25+ is bonded in a 9-coordinate geometry to nine Au1- atoms. In the second In+2.25+ site, In+2.25+ is bonded in a 11-coordinate geometry to eleven Au1- atoms.
DOI: 10.17188/1283668
title: Materials Data on ZnP2 by Materials Project

description: ZnP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Zn2+ and three P1- atoms to form distorted ZnZnP3 tetrahedra that share corners with two equivalent ZnP4 tetrahedra and corners with ten PZnP3 tetrahedra. The Zn–Zn bond length is 2.36 Å. There are a spread of Zn–P bond distances ranging from 2.39–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. There are three shorter (2.37 Å) and one longer (2.42 Å) Zn–P bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to one Zn2+ and three P1- atoms to form distorted PZnP3 tetrahedra that share corners with six ZnZnP3 tetrahedra and corners with six PZn2P2 tetrahedra. There are a spread of P–P bond distances ranging from 2.28–2.39 Å. In the second P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. The P–P bond length is 2.20 Å. In the fourth P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra.
DOI: 10.17188/1283669
title: Materials Data on NdNi4B by Materials Project

description: NdNi4B crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.77–2.93 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Nd–Ni bond distances ranging from 2.77–3.12 Å. There are two shorter (2.94 Å) and one longer (3.13 Å) Nd–B bond lengths. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni and five B atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–2.95 Å. There are a spread of Nd–B bond distances ranging from 2.93–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three Nd, two Ni, and two B atoms. There are one shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. There are one shorter (2.03 Å) and one longer (2.09 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Nd, two Ni, and two B atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Ni–Ni bond lengths. There are one shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 1-coordinate geometry to three Nd and eight Ni atoms. There are two shorter (2.44 Å) and two longer (2.86 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–B bond lengths are 2.05 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three Nd and nine Ni atoms. The Ni–Ni bond length is 2.84 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. Both Ni–Ni bond lengths are 2.95 Å. In the seventh Ni site, Ni is bonded in a distorted linear geometry to four equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Nd and six Ni atoms. In the third B site, B is bonded in a 6-coordinate geometry to three Nd and six Ni atoms.
DOI: 10.17188/1283670
title: Materials Data on Nd3Sn13Rh4 by Materials Project

description: Nd3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Nd–Rh bond lengths are 3.47 Å. All Nd–Sn bond lengths are 3.45 Å. Rh is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Nd, two equivalent Rh, and one Sn atom.
DOI: 10.17188/1283671
title: Materials Data on Sm3Sn13Rh4 by Materials Project

description: Sm3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Sm–Rh bond lengths are 3.46 Å. There are eight shorter (3.43 Å) and four longer (3.45 Å) Sm–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sm, two equivalent Rh, and one Sn atom.
DOI: 10.17188/1283672
title: Materials Data on TlGaSe2 by Materials Project

description: TlGaSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.32–4.03 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.99 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.99 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms.
DOI: 10.17188/1283673
title: Materials Data on U5Re3C8 by Materials Project

description: U5Re3C8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent U+4.60+ sites. In the first U+4.60+ site, U+4.60+ is bonded to six C4- atoms to form UC6 octahedra that share corners with six equivalent ReC5 trigonal bipyramids, edges with two equivalent UC6 octahedra, edges with eight UC7 pentagonal bipyramids, and edges with two equivalent ReC5 trigonal bipyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) U–C bond lengths. In the second U+4.60+ site, U+4.60+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with seven UC7 pentagonal bipyramids, edges with two equivalent UC6 octahedra, edges with three UC7 pentagonal bipyramids, edges with four equivalent ReC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.43–2.54 Å. In the third U+4.60+ site, U+4.60+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with seven UC7 pentagonal bipyramids, edges with two equivalent UC6 octahedra, edges with three UC7 pentagonal bipyramids, edges with four equivalent ReC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.43–2.54 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five C4- atoms to form ReC5 trigonal bipyramids that share corners with three equivalent UC6 octahedra, corners with two equivalent ReC5 trigonal bipyramids, an edgeedge with one UC6 octahedra, and edges with eight UC7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Re–C bond distances ranging from 2.04–2.28 Å. In the second Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four equivalent C4- atoms. All Re–C bond lengths are 2.06 Å. In the third Re3+ site, Re3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Re–C bond lengths are 2.06 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U+4.60+ and two Re3+ atoms to form a mixture of corner, edge, and face-sharing CU4Re2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second C4- site, C4- is bonded to four U+4.60+ and two equivalent Re3+ atoms to form a mixture of corner and edge-sharing CU4Re2 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the third C4- site, C4- is bonded to five U+4.60+ and one Re3+ atom to form a mixture of corner, edge, and face-sharing CU5Re octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1283674
title: Materials Data on Ce2Mg17 by Materials Project

description: Ce2Mg17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with fourteen MgCe2Mg10 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, faces with ten MgCe2Mg10 cuboctahedra, and faces with two equivalent CeMg20 hexagonal bipyramids. There are a spread of Mg–Mg bond distances ranging from 2.99–3.16 Å. Both Mg–Ce bond lengths are 3.91 Å. In the second Mg site, Mg is bonded to nine Mg and three Ce atoms to form distorted MgCe3Mg9 cuboctahedra that share corners with fifteen MgCe2Mg10 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with ten MgCe2Mg10 cuboctahedra, and faces with three equivalent CeMg20 hexagonal bipyramids. There are a spread of Mg–Mg bond distances ranging from 2.95–3.20 Å. There are a spread of Mg–Ce bond distances ranging from 3.88–3.92 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two Ce atoms. There are one shorter (3.39 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and one longer (3.47 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and one Ce atom. The Mg–Mg bond length is 2.94 Å. The Mg–Ce bond length is 3.61 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Mg atoms. In the second Ce site, Ce is bonded to twenty Mg atoms to form distorted CeMg20 hexagonal bipyramids that share corners with six equivalent CeMg20 hexagonal bipyramids and faces with twenty-four MgCe2Mg10 cuboctahedra.
DOI: 10.17188/1283675
title: Materials Data on Ti6O11 (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: 10.17188/1283676
title: Materials Data on Ti5P3 by Materials Project

description: Ti5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.39–2.86 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.39–2.65 Å. In the third Ti site, Ti is bonded to five P atoms to form distorted edge-sharing TiP5 square pyramids. There are three shorter (2.55 Å) and two longer (2.58 Å) Ti–P bond lengths. In the fourth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.39–2.66 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to seven Ti atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1283677
title: Materials Data on Tc(CO)5 by Materials Project

description: Tc(CO)5 is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Tc(CO)5 clusters. Tc3- is bonded in a square pyramidal geometry to five C+2.60+ atoms. There are a spread of Tc–C bond distances ranging from 1.94–2.01 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom.
DOI: 10.17188/1283678
title: Materials Data on Ti2Se by Materials Project

description: Ti2Se crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.69 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.61–2.72 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.60 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.91 Å. In the sixth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.56 Å) and one longer (2.62 Å) Ti–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the third Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.