Search NASA⌕ Search

SEARCH · Search NASA

Results for “data sheet”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on W6CCl16 by Materials Project

W6CCl16 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two W6CCl16 sheets oriented in the (0, 0, 1) direction. there are four inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.61 Å. In the second W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.64 Å. In the third W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 42°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.46 Å. In the fourth W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 42°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.41–2.47 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six W+3.33+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two W+3.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Co3V sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to one V and six Co atoms to form distorted corner-sharing VVCo6 hexagonal pyramids. The V–V bond length is 2.53 Å. There are three shorter (2.28 Å) and three longer (2.40 Å) V–Co bond lengths. In the second V site, V is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All V–Co bond lengths are 2.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent V and four equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two V and five Co atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi2O5 by Materials Project

TiO2SrTiO3 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2SrTiO3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.52 Å) and two longer (2.60 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.36 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO5 trigonal bipyramid and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.65–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3P4 by Materials Project

Sn3P4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Sn3P4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent P3- atoms to form SnP4 tetrahedra that share corners with four equivalent SnP4 tetrahedra and corners with four equivalent PSn3P tetrahedra. There are two shorter (2.65 Å) and two longer (2.70 Å) Sn–P bond lengths. In the second Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Sn–P bond distances ranging from 2.69–2.80 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three Sn4+ and one P3- atom to form distorted corner-sharing PSn3P tetrahedra. The P–P bond length is 2.18 Å. In the second P3- site, P3- is bonded to three equivalent Sn4+ and one P3- atom to form PSn3P tetrahedra that share corners with two equivalent SnP4 tetrahedra and corners with nine PSn3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu13I15 by Materials Project

Cu2I3Cu11I12 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu11I12 sheet oriented in the (0, 0, 1) direction and one Cu2I3 sheet oriented in the (0, 0, 1) direction. In the Cu11I12 sheet, there are eleven inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.58–2.70 Å. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the third Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the fourth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the fifth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the sixth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the seventh Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the eighth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.63 Å. In the ninth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.63 Å. In the tenth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.64 Å. In the eleventh Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.46–2.68 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.15+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.15+ atoms. In the third I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the fifth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the sixth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the seventh I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the eighth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the ninth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the Cu2I3 sheet, there are two inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.47–2.71 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.15+ atoms. In the second I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the third I1- site, I1- is bonded in a single-bond geometry to one Cu+1.15+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeF2 by Materials Project

BeF2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one BeF2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.54 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Se3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on LaO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2F by Materials Project

Ca2F crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four Ca2F sheets oriented in the (1, 0, 0) direction. In two of the Ca2F sheets, there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a trigonal non-coplanar geometry to three F atoms. All Ca–F bond lengths are 2.36 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.41 Å. In the fourth Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.36 Å. In the fifth Ca site, Ca is bonded in a single-bond geometry to one F atom. The Ca–F bond length is 2.36 Å. In the sixth Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ca–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the third F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In two of the Ca2F sheets, there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two F atoms. Both Ca–F bond lengths are 2.36 Å. In the second Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ca–F bond lengths. In the third Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.37 Å. In the fourth Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.37 Å. There are two inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Cu9S16 by Materials Project

Cu9S16 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Cu9S16 sheets oriented in the (0, 0, 1) direction. there are nine inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six S+1.50- atoms to form CuS6 octahedra that share corners with six equivalent SS12 cuboctahedra, edges with six equivalent CuS6 octahedra, and a faceface with one SS12 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.42 Å) Cu–S bond lengths. In the second Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form CuS4 tetrahedra that share corners with three equivalent SS12 cuboctahedra, corners with seven CuS4 tetrahedra, and edges with three equivalent SS12 cuboctahedra. There are one shorter (2.13 Å) and three longer (2.23 Å) Cu–S bond lengths. In the third Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.13 Å) and three longer (2.22 Å) Cu–S bond lengths. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.22 Å) Cu–S bond lengths. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.21 Å) Cu–S bond lengths. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.20 Å. In the seventh Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.20 Å. In the eighth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.19 Å) and three longer (2.21 Å) Cu–S bond lengths. In the ninth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.23 Å) Cu–S bond lengths. There are sixteen inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+2.67+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Cu+2.67+ atoms. In the third S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Cu+2.67+ and three equivalent S+1.50- atoms. All S–S bond lengths are 3.81 Å. In the fourth S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form SS12 cuboctahedra that share corners with nine SS12 cuboctahedra, corners with six equivalent CuS6 octahedra, edges with fifteen SS12 cuboctahedra, faces with twelve SS12 cuboctahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.53 Å) and six longer (3.62 Å) S–S bond lengths. In the fifth S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form a mixture of edge, face, and corner-sharing SS12 cuboctahedra. There are three shorter (3.55 Å) and six longer (3.62 Å) S–S bond lengths. In the sixth S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form a mixture of edge, face, and corner-sharing SS12 cuboctahedra. There are a spread of S–S bond distances ranging from 3.50–3.62 Å. In the seventh S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form SS12 cuboctahedra that share corners with nine SS12 cuboctahedra, corners with three equivalent CuS4 tetrahedra, edges with fifteen SS12 cuboctahedra, edges with three equivalent CuS4 tetrahedra, and faces with twelve SS12 cuboctahedra. There are three shorter (3.61 Å) and six longer (3.62 Å) S–S bond lengths. In the eighth S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form a mixture of edge, face, and corner-sharing SS12 cuboctahedra. All S–S bond lengths are 3.62 Å. In the ninth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+2.67+ and three equivalent S+1.50- atoms. In the tenth S+1.50- site, S+1.50- is bonded in a linear geometry to two Cu+2.67+ atoms. In the eleventh S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the twelfth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the thirteenth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the fourteenth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the fifteenth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the sixteenth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu14I19 by Materials Project

Cu14I19 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu14I19 sheet oriented in the (0, 0, 1) direction. there are thirteen inequivalent Cu+1.36+ sites. In the first Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with six II12 cuboctahedra, corners with six equivalent CuI4 tetrahedra, and edges with three equivalent II12 cuboctahedra. There are a spread of Cu–I bond distances ranging from 2.48–2.66 Å. In the second Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three equivalent II12 cuboctahedra, corners with six equivalent CuI4 tetrahedra, and edges with three equivalent II12 cuboctahedra. There are a spread of Cu–I bond distances ranging from 2.49–2.66 Å. In the third Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.74 Å. In the fourth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.66 Å) Cu–I bond lengths. In the fifth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.64 Å) Cu–I bond lengths. In the sixth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the seventh Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the eighth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the ninth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the tenth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the eleventh Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the twelfth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.58–2.63 Å. In the thirteenth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three equivalent II12 cuboctahedra and corners with nine CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.50–2.68 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.20 Å) and two longer (4.27 Å) I–I bond lengths. In the second I1- site, I1- is bonded to twelve I1- atoms to form II12 cuboctahedra that share corners with six equivalent II12 cuboctahedra, corners with six CuI4 tetrahedra, edges with six equivalent II12 cuboctahedra, edges with three equivalent CuI4 tetrahedra, and faces with six equivalent II12 cuboctahedra. There are a spread of I–I bond distances ranging from 4.17–4.24 Å. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ and three equivalent I1- atoms. In the fourth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.20 Å) and two longer (4.23 Å) I–I bond lengths. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.35 Å) and two longer (4.39 Å) I–I bond lengths. In the sixth I1- site, I1- is bonded to twelve I1- atoms to form II12 cuboctahedra that share corners with six equivalent II12 cuboctahedra, corners with six CuI4 tetrahedra, edges with six equivalent II12 cuboctahedra, edges with three equivalent CuI4 tetrahedra, and faces with six equivalent II12 cuboctahedra. There are four shorter (4.22 Å) and two longer (4.24 Å) I–I bond lengths. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ atom. In the eighth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ atoms. In the ninth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the thirteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the fourteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the fifteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the sixteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the seventeenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the eighteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO by Materials Project

TiO crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of six TiO sheets oriented in the (0, 0, 1) direction. In two of the TiO sheets, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.09 Å) and one longer (2.32 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti2+ atoms. In four of the TiO sheets, Ti2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4P8S29 by Materials Project

Ti4P8S29 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Ti4P8S29 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form distorted TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.55 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form distorted TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.53 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. In the second P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.37 Å. In the fourth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. All P–S bond lengths are 2.05 Å. In the fifth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.25 Å. In the seventh P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the eighth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are twenty-nine inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the second S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the third S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fourth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fifth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the sixth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the seventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the eighth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the ninth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the tenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the eleventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twelfth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the thirteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fourteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fifteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the sixteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the seventeenth S+1.86- site, S+1.86- is bonded in a 3-coordinate geometry to two P5+ and one S+1.86- atom. The S–S bond length is 1.92 Å. In the eighteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the nineteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twentieth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to one S+1.86- atom. In the twenty-first S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-second S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-third S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-fourth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-fifth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-sixth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-seventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-eighth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-ninth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSn2F5 by Materials Project

KSn2F5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KSn2F5 sheet oriented in the (0, 1, 0) direction. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.88 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.01 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.07 Å. In the fourth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.88 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.11 Å. In the sixth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.12 Å. There are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.39 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.32 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.72 Å. In the fourth Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.32 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.46 Å. In the sixth Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.58 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.61 Å. In the eighth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.53 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.62 Å. In the tenth Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.57 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.74 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.52 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the third F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with two FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the tenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the eleventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with seven FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twelfth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and three Sn2+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the nineteenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twentieth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-first F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the twenty-fifth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FK3Sn tetrahedra. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-ninth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirtieth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on KSn2F5 by Materials Project

KSn2F5 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of two K3Sn6F14 sheets oriented in the (0, 0, 1) direction; two K3Sn6F16 sheets oriented in the (0, 0, 1) direction; and two KSn2F5 sheets oriented in the (0, 0, 1) direction. In each K3Sn6F14 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.98 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.18 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.96 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.42 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.41 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form a mixture of distorted edge and corner-sharing FKSn3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the fifth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the sixth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In each K3Sn6F16 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.89 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.19 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.16 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.50 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.50 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In each KSn2F5 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.57–3.22 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.57–3.00 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.85 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.40 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.13–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the sixth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra and edges with two FKSn3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on KSn2F5 by Materials Project

KSn2F5 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of two K3Sn6F14 sheets oriented in the (0, 0, 1) direction; two K3Sn6F16 sheets oriented in the (0, 0, 1) direction; and two KSn2F5 sheets oriented in the (0, 0, 1) direction. In each K3Sn6F14 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.81 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.95 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.09 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.21 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.07–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra and edges with two FKSn3 trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In each K3Sn6F16 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.87 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.19 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.19 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.04–2.46 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.04–2.46 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In each KSn2F5 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.86 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.25 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.03–2.38 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.07–2.46 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra and a cornercorner with one FKSn3 trigonal pyramid. In the third F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with four FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FKSn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2TeBr2O3 by Materials Project

Co2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Co2TeO3Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. The Co–Br bond length is 2.62 Å. In the second Co2+ site, Co2+ is bonded in a distorted tetrahedral geometry to two O2- and two Br1- atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are one shorter (2.41 Å) and one longer (2.44 Å) Co–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Co2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2WO8 by Materials Project

WP2O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two WP2O8 sheets oriented in the (1, 0, 0) direction. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one P5+ atom.

36 MATERIALS SCIENCE↗

Refine your search to explore more results.