Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic bonding”

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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TeH2NF5 by Materials Project

NH2TeF5 is Protactinium structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two NH2TeF5 clusters. N3- is bonded in a distorted water-like geometry to two H1+ and one Te6+ atom. Both N–H bond lengths are 1.03 Å. The N–Te bond length is 1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Te6+ is bonded in an octahedral geometry to one N3- and five F1- atoms. There are a spread of Te–F bond distances ranging from 1.88–1.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10P6SO24 by Materials Project

Ca10(PO4)6S crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.94 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.92 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.91 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 3.00 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.90 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.91 Å. There are a spread of Ca–O bond distances ranging from 2.29–3.04 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.62 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.94 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.93 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. S2- is bonded in a distorted octahedral geometry to six Ca2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlSiO4 by Materials Project

LiAlSiO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Li–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BiBr5O2 by Materials Project

KOBrKBiOBr(Br)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of twenty-four hydrobromic acid molecules; four KOBr clusters; and four KBiOBr ribbons oriented in the (1, 0, 0) direction. In each KOBr cluster, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.60 Å. In the second K1+ site, K1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.71 Å. O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Br+0.20+ atom. The O–Br bond length is 1.78 Å. Br+0.20+ is bonded in a single-bond geometry to one O2- atom. In each KBiOBr ribbon, K1+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. There are one shorter (2.77 Å) and one longer (3.32 Å) K–O bond lengths. Bi1+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.28 Å. O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Bi1+, and one Br+0.20+ atom. The O–Br bond length is 1.88 Å. Br+0.20+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4I3Br by Materials Project

Bi(BiI)2BiIBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four bismuth molecules; four BiI ribbons oriented in the (1, 0, 0) direction; and four BiIBr ribbons oriented in the (1, 0, 0) direction. In each BiI ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. All Bi–I bond lengths are 3.13 Å. In the second Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiIBr ribbon, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.13 Å. Both Bi–Br bond lengths are 2.96 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one sulfanide;zinc molecule and one ZnS sheet oriented in the (0, 0, 1) direction. In the ZnS sheet, there are ten inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Zn–S bond lengths are 2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.39 Å) Zn–S bond lengths. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.40 Å) Zn–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Tl(HO)7 by Materials Project

Ba2Tl(HO)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to one H1+ and eight O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.06 Å. Tl3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.21–2.40 Å. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Tl3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(ClO2)3 by Materials Project

Er(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Er(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Er is bonded in a distorted octahedral geometry to six O atoms. All Er–O bond lengths are 2.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.57 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(PS3)2 by Materials Project

SnP2S6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three SnP2S6 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in an octahedral geometry to six S2- atoms. All Sn–S bond lengths are 2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTa2NO5 by Materials Project

LaTa2NO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.52 Å. There are a spread of La–O bond distances ranging from 2.42–2.66 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.52 Å. There are a spread of La–O bond distances ranging from 2.52–2.61 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.59 Å. There are a spread of La–O bond distances ranging from 2.46–2.67 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.55 Å. There are a spread of La–O bond distances ranging from 2.43–2.71 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. The Ta–N bond length is 1.98 Å. There are a spread of Ta–O bond distances ranging from 1.96–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. The Ta–N bond length is 1.96 Å. There are a spread of Ta–O bond distances ranging from 1.95–2.18 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. The Ta–N bond length is 1.98 Å. There are a spread of Ta–O bond distances ranging from 1.95–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. The Ta–N bond length is 1.96 Å. There are a spread of Ta–O bond distances ranging from 1.94–2.19 Å. In the fifth Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. The Ta–N bond length is 1.94 Å. There are a spread of Ta–O bond distances ranging from 1.94–2.18 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 1.98–2.16 Å. In the eighth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There is one shorter (1.91 Å) and one longer (2.03 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.04–2.30 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuGeO3 by Materials Project

CuGeO3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two CuGeO3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2S by Materials Project

Ag2S crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.51 Å) and one longer (2.75 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.52 Å) and one longer (2.74 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbCo3(PO4)6 by Materials Project

LiNbCo3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Nb–O bond length. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Co–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr14Si11Ni6 by Materials Project

Pr14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.29 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.18 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.92 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.32 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.21 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.07 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.13 Å. In the sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.22–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the seventh Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.08 Å. There are three shorter (3.12 Å) and three longer (3.13 Å) Pr–Si bond lengths. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.09–3.34 Å. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the tenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.30 Å. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.13–3.24 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.34 Å. In the thirteenth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the fourteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.23 Å. In the fifteenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.30 Å. In the sixteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.18 Å. In the seventeenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the eighteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.08–3.33 Å. In the nineteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.20 Å. In the twentieth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the twenty-first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the twenty-second Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.22 Å. In the twenty-third Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.20–3.24 Å. In the twenty-fourth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.05 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.32 Å. In the twenty-fifth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.95 Å. There are a spread of Pr–Si bond distances ranging from 3.06–3.28 Å. In the twenty-sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.20–3.27 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the twenty-seventh Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.19–3.22 Å. In the twenty-eighth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.06 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.33 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.45 Å) and two longer (2.50 Å) Ni–Si bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.41 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.40 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.42 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.39 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.46 Å) and two longer (2.50 Å) Ni–Si bond lengths. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(BO2)5 by Materials Project

Nb(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two Nb(BO2)5 frameworks. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. All Nb–O bond lengths are 1.87 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeHOF4 by Materials Project

KHTeOF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.79 Å. There are a spread of K–F bond distances ranging from 2.62–3.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.02–2.10 Å. O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗