cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283958
title: Materials Data on Sb6O13 by Materials Project

description: Sb6O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.42 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to eight O2- atoms to form distorted SbO8 hexagonal bipyramids that share edges with two equivalent SbO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.31–2.54 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.92–2.06 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sb–O bond distances ranging from 1.94–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.33+ atoms.
DOI: 10.17188/1283959
title: Materials Data on Yb2S3 by Materials Project

description: Yb2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.78–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.86–2.97 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded to six Yb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.11 Å.
DOI: 10.17188/1283961
title: Materials Data on Sc2Se3 by Materials Project

description: Sc2Se3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sc2Se3 sheet oriented in the (1, -1, 1) direction. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to one Sc3+ and four Se2- atoms. The Sc–Sc bond length is 2.24 Å. There are a spread of Sc–Se bond distances ranging from 2.26–2.50 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to one Sc3+ and four Se2- atoms. The Sc–Sc bond length is 2.24 Å. There are a spread of Sc–Se bond distances ranging from 2.23–2.50 Å. In the third Sc3+ site, Sc3+ is bonded in a 2-coordinate geometry to one Sc3+ and four Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.20–2.56 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 2-coordinate geometry to one Sc3+ and four Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.21–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sc3+ and one Se2- atom. The Se–Se bond length is 2.21 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sc3+ and one Se2- atom. The Se–Se bond length is 2.20 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sc3+ and two Se2- atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sc3+ and two Se2- atoms. There are one shorter (2.21 Å) and one longer (2.29 Å) Se–Se bond lengths. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sc3+ and two Se2- atoms. The Se–Se bond length is 2.29 Å. In the sixth Se2- site, Se2- is bonded in a distorted linear geometry to two Sc3+ and two Se2- atoms.
DOI: 10.17188/1283963
title: Materials Data on IN3 by Materials Project

description: IN3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two IN3 clusters. there are five inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a 1-coordinate geometry to one N+0.33+ atom. The N–N bond length is 1.26 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to two N+0.33+ atoms. There is one shorter (1.30 Å) and one longer (1.31 Å) N–N bond length. In the third N+0.33+ site, N+0.33+ is bonded in a distorted trigonal planar geometry to two N+0.33+ and one I1- atom. The N–N bond length is 1.27 Å. The N–I bond length is 2.91 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to two N+0.33+ atoms. The N–N bond length is 1.31 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a distorted trigonal planar geometry to two N+0.33+ and one I1- atom. The N–I bond length is 2.91 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one N+0.33+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one N+0.33+ atom.
DOI: 10.17188/1283964
title: Materials Data on Yb2Se3 by Materials Project

description: Yb2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.92–3.41 Å. In the second Yb3+ site, Yb3+ is bonded to eight Se2- atoms to form distorted edge-sharing YbSe8 hexagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 2.99–3.14 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.94–3.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Yb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb3+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb3+ and one Se2- atom. The Se–Se bond length is 2.42 Å.
DOI: 10.17188/1283968
title: Materials Data on KY2Ti2S2O5 by Materials Project

description: KY2Ti2S2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.47 Å. Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.98 Å. All Y–O bond lengths are 2.31 Å. Ti+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.82 Å) and four longer (1.99 Å) Ti–O bond length. S2- is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Y3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.50+ atoms.
DOI: 10.17188/1283969
title: Materials Data on H2O by Materials Project

description: H2O is Indium structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four water water molecules. there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1283970
title: Materials Data on LaO3 by Materials Project

description: LaO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LaO3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 1.80–3.24 Å. In the second La site, La is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 1.82–3.24 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one La atom. In the second O site, O is bonded in a 1-coordinate geometry to four La and one O atom. The O–O bond length is 1.65 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent La and one O atom. The O–O bond length is 1.65 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to four La and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one La atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent La and one O atom.
DOI: 10.17188/1283972
title: Materials Data on Er2S3 (SG:122) 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: 10.17188/1283973
title: Materials Data on K3B17 by Materials Project

description: K3B17 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twenty-four B+0.18- atoms. There are a spread of K–B bond distances ranging from 3.04–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to twenty-two B+0.18- atoms. There are a spread of K–B bond distances ranging from 3.08–3.18 Å. There are eight inequivalent B+0.18- sites. In the first B+0.18- site, B+0.18- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent B+0.18- atoms. All B–B bond lengths are 1.67 Å. In the second B+0.18- site, B+0.18- is bonded in a 9-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. There is four shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the third B+0.18- site, B+0.18- is bonded in a 9-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. There are a spread of B–B bond distances ranging from 1.66–1.83 Å. In the fourth B+0.18- site, B+0.18- is bonded in a 1-coordinate geometry to four K1+ and five B+0.18- atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the fifth B+0.18- site, B+0.18- is bonded in a 5-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. The B–B bond length is 1.74 Å. In the sixth B+0.18- site, B+0.18- is bonded in a 9-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. In the seventh B+0.18- site, B+0.18- is bonded in a 1-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. The B–B bond length is 1.75 Å. In the eighth B+0.18- site, B+0.18- is bonded in a 4-coordinate geometry to four K1+ and four B+0.18- atoms. Both B–B bond lengths are 1.82 Å.
DOI: 10.17188/1283974
title: Materials Data on Cu9S5 by Materials Project

description: Cu9S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.40 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Cu–S bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.41 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.37–2.40 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.
DOI: 10.17188/1283976
title: Materials Data on Gd2S3 by Materials Project

description: Gd2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.78–3.01 Å. In the second Gd3+ site, Gd3+ is bonded to eight S2- atoms to form distorted edge-sharing GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.80–3.08 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted corner, edge, and face-sharing SGd5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the third S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted corner, edge, and face-sharing SGd5 square pyramids.
DOI: 10.17188/1283980
title: Materials Data on KMgH5(SO5)2 by Materials Project

description: KMgH5SO9SO crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one sulfur monoxide molecule and one KMgH5SO9 ribbon oriented in the (1, 0, 0) direction. In the KMgH5SO9 ribbon, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) K–O bond lengths. Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.33 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms.
DOI: 10.17188/1283981
title: Materials Data on La39Se56 (SG:1) 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: 10.17188/1283982
title: Materials Data on Ba2Tm2Al3Si5N11O3 (SG:156) 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: 10.17188/1283983
title: Materials Data on EuTi2CdO6F by Materials Project

description: EuTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Eu3+ is bonded to six O2- and two equivalent F1- atoms to form distorted EuO6F2 hexagonal bipyramids that share edges with two equivalent EuO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.51 Å) and two longer (2.55 Å) Eu–O bond lengths. Both Eu–F bond lengths are 2.28 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent EuO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent EuO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ti–O bond length. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent EuO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.54 Å) and four longer (2.59 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+, two Ti4+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Eu3+ and two equivalent Cd2+ atoms to form corner-sharing FEu2Cd2 tetrahedra.
DOI: 10.17188/1283987
title: Materials Data on TiH12N3F7 by Materials Project

description: (NH4)3TiF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, one hydrofluoric acid molecule, two hydrogen molecules, one monofluoroamine molecule, and one TiNH3F5 cluster. In the TiNH3F5 cluster, Ti4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Ti–N bond length is 1.69 Å. There are a spread of Ti–F bond distances ranging from 1.85–1.96 Å. N3- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ti4+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.