Search NASA⌕ Search

SEARCH · Search NASA

Results for “tetrahedral”

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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb4(SiS4)3 by Materials Project

Tb4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–2.85 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.97 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–3.01 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Tb3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Tb3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CaH2S2O9 by Materials Project

K2CaH2S2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.12 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.80 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Ca2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+, one Ca2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErH3(SO4)3 by Materials Project

ErH3(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two ErH3(SO4)3 sheets oriented in the (0, 0, 1) direction. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.46 Å) and one longer (1.58 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH3(SO4)3 by Materials Project

YH3(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two YH3(SO4)3 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.42 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.46 Å) and one longer (1.58 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(SO4)3 by Materials Project

Sb2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.77 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.64 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2(SO4)3 by Materials Project

As2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2(SO4)3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (1.91 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.85–1.90 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. In the third S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlReO4 by Materials Project

ReTlO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.08 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.33 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.98–3.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3(AsO4)2 by Materials Project

Ag3(AsO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ag2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.77 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.85 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Ag2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3(PO4)2 by Materials Project

Ag3(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.50 Å) and three longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.65 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Ag2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeP3H8O7 by Materials Project

CeP3H8O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CeP3H8O7 sheet oriented in the (0, 1, -1) direction. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.66 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H+0.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one P+2.33+, and one H+0.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(PO4)2 by Materials Project

Ca3(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.30 Å) Ca–O bond lengths. In the second 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 2.34–2.79 Å. In the third 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 2.38–2.71 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 2.39–2.79 Å. In the fifth 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 2.35–2.56 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.93 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.30 Å) Ca–O bond lengths. In the ninth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.70 Å) Ca–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty 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 1-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 distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-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 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-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 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10P6BrO24F by Materials Project

Sr10P6O24BrF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.89 Å. Both Sr–Br bond lengths are 3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. The Sr–F bond length is 2.44 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. The Sr–F bond length is 2.44 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.54–2.88 Å. The Sr–F bond length is 2.45 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. Both Sr–Br bond lengths are 3.20 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.87 Å. Both Sr–Br bond lengths are 3.20 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. 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 two shorter (1.55 Å) and two 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 two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. All P–O bond lengths are 1.56 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. All P–O bond lengths are 1.56 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.26 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.29 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.30 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded to six Sr2+ and six O2- atoms to form distorted BrSr6O6 cuboctahedra that share corners with six PO4 tetrahedra and faces with two equivalent BrSr6O6 cuboctahedra. F1- is bonded in a trigonal planar geometry to three Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5B19O31 by Materials Project

Rb5B19O31 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.93 Å) and two longer (2.94 Å) Rb–O bond lengths. There are ten 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 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. 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 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. 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 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the ninth 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 1.36–1.41 Å. In the tenth 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. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. 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 one Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. 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 distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaSiO4 by Materials Project

CaSrSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.09 Å. There are three inequivalent Ca2+ sites. In the first 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 2.36–2.81 Å. In the second 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 2.33–2.86 Å. In the third 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 2.40–2.66 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two Ca2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TiO4 by Materials Project

Ba2TiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the third Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5B19O31 by Materials Project

K5B19O31 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.00 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.32 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.83 Å) and two longer (2.86 Å) K–O bond lengths. There are ten 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 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth 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 1.36–1.42 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 1.36–1.39 Å. In the sixth 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 1.35–1.40 Å. In the seventh 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 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and 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 2-coordinate geometry to one K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project

ZnC6H16S2(N2Cl)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZnC6H16S2(N2Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Zn–S bond lengths are 2.36 Å. Both Zn–Cl bond lengths are 2.31 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.73 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a water-like geometry to one Zn2+ and one C atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3ClO12 by Materials Project

Ca5(PO4)3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. The Ca–Cl bond length is 2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. The Ca–Cl bond length is 2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. The Ca–Cl bond length is 2.79 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.04 Å. There are three inequivalent P5+ sites. In the first 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 second 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 third 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two 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 1-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 4-coordinate geometry to three 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. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms.

36 MATERIALS SCIENCE↗